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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:38 UTC

HMDB ID

HMDB0014490

Secondary Accession Numbers

HMDB14490

Metabolite Identification

Common Name

Alfuzosin

Description

Alfuzosin is only found in individuals that have used or taken this drug. It is an alpha-adrenergic blocker used to treat benign prostatic hyperplasia (BPH). It works by relaxing the muscles in the prostate and bladder neck, making it easier to urinate. [Wikipedia ]Alfuzosin is a non-subtype specific alpha(1)-adrenergic blocking agent that exhibits selectivity for alpha(1)-adrenergic receptors in the lower urinary tract. Inhibition of these adrenoreceptors leads to the relaxation of smooth muscle in the bladder neck and prostate, resulting in the improvement in urine flow and a reduction in symptoms in benign prostate hyperplasia. Alfuzosin also inhibits the vasoconstrictor effect of circulating and locally released catecholamines (epinephrine and norepinephrine), resulting in peripheral vasodilation.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

2092
  Mrv0541 02231214372D          

 28 30  0  0  1  0            999 V2000
    2.2021    0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5841   -0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5841    0.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    0.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    0.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    0.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9571   -0.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   -1.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9571    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712   -0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5809   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5809    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0014490
     RDKit          3D
Alfuzosin
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.3587   -4.4344   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -3.5363   -0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384   -2.1639   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -1.6191    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -0.2479    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323    0.3013    0.6832 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.6467    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    2.2469    1.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    2.5771    2.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    2.5062    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    1.5691    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    1.7105   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195    0.7996   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    0.7753   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    1.5426   -1.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871   -0.1176   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4548   -1.1764   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677   -1.9536   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2757   -1.5848    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0217   -0.9293    0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    2.3985    0.6371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    1.8972    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    2.7227   -0.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    0.5201    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -0.0134   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -1.3708   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404   -1.8744   -1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -1.0614   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -4.4539   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -5.4613   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -4.3361    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -2.2462    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.7475    3.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    3.0806    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    3.3539    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    2.3267   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    3.5567    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804    1.9284    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    0.5333    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    2.7389   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.5629   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    0.1842    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1462    0.4180   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8700   -0.7365   -2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919   -1.8300   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5432   -3.0221   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5205   -1.4477   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9868   -0.7829    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032   -2.4388    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    2.5742    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    3.5203   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864    0.6260   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -1.6568   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320   -0.4453   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524   -0.4252   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 24  5  1  0
 20 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 23 50  1  0
 23 51  1  0
 25 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
M  END

2092
  Mrv0541 02231214372D          

 28 30  0  0  1  0            999 V2000
    2.2021    0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5841   -0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5841    0.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    0.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    0.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    0.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9571   -0.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   -1.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9571    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712   -0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5809   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5809    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014490

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)

> <INCHI_KEY>
WNMJYKCGWZFFKR-UHFFFAOYSA-N

> <FORMULA>
C19H27N5O4

> <MOLECULAR_WEIGHT>
389.4488

> <EXACT_MASS>
389.206304377

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.708839226430484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}oxolane-2-carboxamide

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.1875362089999997

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.63969532465731

> <JCHEM_PKA_STRONGEST_BASIC>
7.303379443951849

> <JCHEM_POLAR_SURFACE_AREA>
111.83000000000001

> <JCHEM_REFRACTIVITY>
107.11410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alfuzosin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014490
     RDKit          3D
Alfuzosin
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.3587   -4.4344   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -3.5363   -0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384   -2.1639   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -1.6191    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -0.2479    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323    0.3013    0.6832 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.6467    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    2.2469    1.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    2.5771    2.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    2.5062    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    1.5691    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    1.7105   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195    0.7996   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    0.7753   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    1.5426   -1.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871   -0.1176   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4548   -1.1764   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677   -1.9536   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2757   -1.5848    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0217   -0.9293    0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    2.3985    0.6371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    1.8972    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    2.7227   -0.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    0.5201    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -0.0134   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -1.3708   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404   -1.8744   -1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -1.0614   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -4.4539   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -5.4613   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -4.3361    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -2.2462    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.7475    3.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    3.0806    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    3.3539    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    2.3267   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    3.5567    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804    1.9284    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    0.5333    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    2.7389   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.5629   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    0.1842    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1462    0.4180   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8700   -0.7365   -2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919   -1.8300   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5432   -3.0221   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5205   -1.4477   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9868   -0.7829    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032   -2.4388    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    2.5742    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    3.5203   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864    0.6260   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -1.6568   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320   -0.4453   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524   -0.4252   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 24  5  1  0
 20 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 23 50  1  0
 23 51  1  0
 25 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2092                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       4.111   0.996   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.851  -0.687   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      21.624  -1.494   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      21.624   1.660   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       8.185   1.623   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      13.520   1.623   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      16.187   1.623   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      14.853  -0.687   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      16.187  -2.997   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.517   1.623   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.357   3.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.850   3.475   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080   2.141   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.851   0.853   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.519   0.853   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.852   1.623   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.186   0.853   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.853   0.853   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.520   3.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.521  -0.687   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.521   0.853   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.187  -1.457   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.897  -1.511   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.897   1.676   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.293  -0.719   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.293   0.885   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.618  -3.034   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.618   3.200   0.000  0.00  0.00           C+0
CONECT    1   10   13                                                       
CONECT    2   14                                                            
CONECT    3   25   27                                                       
CONECT    4   26   28                                                       
CONECT    5   14   15                                                       
CONECT    6   17   18   19                                                  
CONECT    7   18   21                                                       
CONECT    8   18   22                                                       
CONECT    9   22                                                            
CONECT   10    1   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    1   12                                                       
CONECT   14    2    5   10                                                  
CONECT   15    5   16                                                       
CONECT   16   15   17                                                       
CONECT   17    6   16                                                       
CONECT   18    6    7    8                                                  
CONECT   19    6                                                            
CONECT   20   21   22   23                                                  
CONECT   21    7   20   24                                                  
CONECT   22    8    9   20                                                  
CONECT   23   20   25                                                       
CONECT   24   21   26                                                       
CONECT   25    3   23   26                                                  
CONECT   26    4   24   25                                                  
CONECT   27    3                                                            
CONECT   28    4                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0014490
HETATM    1  C1  UNL     1       3.359  -4.434  -0.347  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.408  -3.536  -0.549  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.338  -2.164  -0.361  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.121  -1.619   0.070  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.996  -0.248   0.273  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.832   0.301   0.683  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.717   1.647   0.873  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.501   2.247   1.306  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.311   2.577   2.695  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.546   2.506   0.301  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.688   1.569   0.615  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.835   1.711  -0.349  1.00  0.00           C  
HETATM   13  N3  UNL     1      -3.920   0.800  -0.025  1.00  0.00           N  
HETATM   14  C10 UNL     1      -5.081   0.775  -0.815  1.00  0.00           C  
HETATM   15  O2  UNL     1      -5.196   1.543  -1.816  1.00  0.00           O  
HETATM   16  C11 UNL     1      -6.187  -0.118  -0.525  1.00  0.00           C  
HETATM   17  C12 UNL     1      -6.455  -1.176  -1.576  1.00  0.00           C  
HETATM   18  C13 UNL     1      -7.568  -1.954  -0.844  1.00  0.00           C  
HETATM   19  C14 UNL     1      -7.276  -1.585   0.597  1.00  0.00           C  
HETATM   20  O3  UNL     1      -6.022  -0.929   0.599  1.00  0.00           O  
HETATM   21  N4  UNL     1       2.804   2.398   0.637  1.00  0.00           N  
HETATM   22  C15 UNL     1       3.978   1.897   0.230  1.00  0.00           C  
HETATM   23  N5  UNL     1       5.115   2.723  -0.011  1.00  0.00           N  
HETATM   24  C16 UNL     1       4.112   0.520   0.031  1.00  0.00           C  
HETATM   25  C17 UNL     1       5.307  -0.013  -0.392  1.00  0.00           C  
HETATM   26  C18 UNL     1       5.440  -1.371  -0.596  1.00  0.00           C  
HETATM   27  O4  UNL     1       6.640  -1.874  -1.016  1.00  0.00           O  
HETATM   28  C19 UNL     1       7.780  -1.061  -1.254  1.00  0.00           C  
HETATM   29  H1  UNL     1       2.692  -4.454  -1.244  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.830  -5.461  -0.317  1.00  0.00           H  
HETATM   31  H3  UNL     1       2.821  -4.336   0.606  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.263  -2.246   0.252  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.471   1.748   3.397  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.671   3.081   2.810  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.081   3.354   2.977  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.148   2.327  -0.708  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.878   3.557   0.357  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.080   1.928   1.613  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.362   0.533   0.693  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.236   2.739  -0.256  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.526   1.563  -1.390  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.799   0.184   0.798  1.00  0.00           H  
HETATM   43  H15 UNL     1      -7.146   0.418  -0.360  1.00  0.00           H  
HETATM   44  H16 UNL     1      -6.870  -0.737  -2.502  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.592  -1.830  -1.753  1.00  0.00           H  
HETATM   46  H18 UNL     1      -7.543  -3.022  -1.050  1.00  0.00           H  
HETATM   47  H19 UNL     1      -8.521  -1.448  -1.129  1.00  0.00           H  
HETATM   48  H20 UNL     1      -7.987  -0.783   0.952  1.00  0.00           H  
HETATM   49  H21 UNL     1      -7.303  -2.439   1.273  1.00  0.00           H  
HETATM   50  H22 UNL     1       6.039   2.574   0.459  1.00  0.00           H  
HETATM   51  H23 UNL     1       5.041   3.520  -0.689  1.00  0.00           H  
HETATM   52  H24 UNL     1       6.186   0.626  -0.579  1.00  0.00           H  
HETATM   53  H25 UNL     1       8.664  -1.657  -1.506  1.00  0.00           H  
HETATM   54  H26 UNL     1       8.032  -0.445  -0.380  1.00  0.00           H  
HETATM   55  H27 UNL     1       7.552  -0.425  -2.127  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   32
CONECT    5    6    6   24
CONECT    6    7
CONECT    7    8   21   21
CONECT    8    9   10
CONECT    9   33   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42
CONECT   14   15   15   16
CONECT   16   17   20   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   21   22
CONECT   22   23   24   24
CONECT   23   50   51
CONECT   24   25
CONECT   25   26   26   52
CONECT   26   27
CONECT   27   28
CONECT   28   53   54   55
END

HMDB0014490
     RDKit          3D
Alfuzosin
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.3587   -4.4344   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -3.5363   -0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384   -2.1639   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -1.6191    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -0.2479    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323    0.3013    0.6832 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.6467    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    2.2469    1.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    2.5771    2.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    2.5062    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    1.5691    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    1.7105   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195    0.7996   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    0.7753   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    1.5426   -1.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871   -0.1176   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4548   -1.1764   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677   -1.9536   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2757   -1.5848    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0217   -0.9293    0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    2.3985    0.6371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    1.8972    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    2.7227   -0.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    0.5201    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -0.0134   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -1.3708   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404   -1.8744   -1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -1.0614   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -4.4539   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -5.4613   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -4.3361    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -2.2462    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.7475    3.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    3.0806    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    3.3539    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    2.3267   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    3.5567    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804    1.9284    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    0.5333    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    2.7389   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.5629   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    0.1842    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1462    0.4180   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8700   -0.7365   -2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919   -1.8300   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5432   -3.0221   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5205   -1.4477   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9868   -0.7829    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032   -2.4388    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    2.5742    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    3.5203   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864    0.6260   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -1.6568   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320   -0.4453   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524   -0.4252   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 24  5  1  0
 20 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 23 50  1  0
 23 51  1  0
 25 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Alfuzosina	ChEBI
Alfuzosine	ChEBI
Alfuzosinum	ChEBI
Xatral	Kegg
Alfusosine	HMDB
N-(3-((4-Amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furancarboxamide	HMDB
UroXatral	HMDB
Alfusozine	HMDB
Urion	HMDB
Alfuzosin hydrochloride	HMDB
Alphuzosine	HMDB
Alfetim	HMDB
Benestan	HMDB

Chemical Formula

C₁₉H₂₇N₅O₄

Average Molecular Weight

389.4488

Monoisotopic Molecular Weight

389.206304377

IUPAC Name

N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}oxolane-2-carboxamide

Traditional Name

alfuzosin

CAS Registry Number

81403-80-7

SMILES

COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1

InChI Identifier

InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)

InChI Key

WNMJYKCGWZFFKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Anisole
Dialkylarylamine
Alkyl aryl ether
Aminopyrimidine
Pyrimidine
Imidolactam
Benzenoid
Heteroaromatic compound
Tetrahydrofuran
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:51141 )
tetrahydrofuranol (CHEBI:51141 )
quinazolines (CHEBI:51141 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014490)

Source

Exogenous

Exogenous (HMDB: HMDB0014490)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.28 g/L	Not Available
LogP	1.4	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	194.6	30932474
[M+H]+	Not Available	193.903	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001056

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	2.02	ALOGPS
logP	1.19	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	14.64	ChemAxon
pKa (Strongest Basic)	7.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.11 m³·mol⁻¹	ChemAxon
Polarizability	42.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.794	31661259
DarkChem	[M-H]-	188.556	31661259
DeepCCS	[M+H]+	187.126	30932474
DeepCCS	[M-H]-	184.768	30932474
DeepCCS	[M-2H]-	219.035	30932474
DeepCCS	[M+Na]+	194.263	30932474
AllCCS	[M+H]+	193.0	32859911
AllCCS	[M+H-H2O]+	190.5	32859911
AllCCS	[M+NH4]+	195.4	32859911
AllCCS	[M+Na]+	196.0	32859911
AllCCS	[M-H]-	191.2	32859911
AllCCS	[M+Na-2H]-	191.8	32859911
AllCCS	[M+HCOO]-	192.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.23 minutes	32390414
Predicted by Siyang on May 30, 2022	10.167 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.21 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	74.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1596.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	140.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	293.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	394.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	536.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	770.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	282.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1152.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	452.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	294.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	35.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alfuzosin	COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1	4024.5	Standard polar	33892256
Alfuzosin	COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1	3408.8	Standard non polar	33892256
Alfuzosin	COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1	3622.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alfuzosin,1TMS,isomer #1	COC1=CC2=NC(N(C)CCCNC(=O)C3CCCO3)=NC(N[Si](C)(C)C)=C2C=C1OC	3668.6	Semi standard non polar	33892256
Alfuzosin,1TMS,isomer #1	COC1=CC2=NC(N(C)CCCNC(=O)C3CCCO3)=NC(N[Si](C)(C)C)=C2C=C1OC	3270.9	Standard non polar	33892256
Alfuzosin,1TMS,isomer #1	COC1=CC2=NC(N(C)CCCNC(=O)C3CCCO3)=NC(N[Si](C)(C)C)=C2C=C1OC	5231.1	Standard polar	33892256
Alfuzosin,1TMS,isomer #2	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C)=NC(N)=C2C=C1OC	3539.2	Semi standard non polar	33892256
Alfuzosin,1TMS,isomer #2	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C)=NC(N)=C2C=C1OC	3303.0	Standard non polar	33892256
Alfuzosin,1TMS,isomer #2	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C)=NC(N)=C2C=C1OC	5275.9	Standard polar	33892256
Alfuzosin,2TMS,isomer #1	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C)=NC(N[Si](C)(C)C)=C2C=C1OC	3595.1	Semi standard non polar	33892256
Alfuzosin,2TMS,isomer #1	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C)=NC(N[Si](C)(C)C)=C2C=C1OC	3322.6	Standard non polar	33892256
Alfuzosin,2TMS,isomer #1	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C)=NC(N[Si](C)(C)C)=C2C=C1OC	4837.1	Standard polar	33892256
Alfuzosin,2TMS,isomer #2	COC1=CC2=NC(N(C)CCCNC(=O)C3CCCO3)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=C1OC	3563.9	Semi standard non polar	33892256
Alfuzosin,2TMS,isomer #2	COC1=CC2=NC(N(C)CCCNC(=O)C3CCCO3)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=C1OC	3281.4	Standard non polar	33892256
Alfuzosin,2TMS,isomer #2	COC1=CC2=NC(N(C)CCCNC(=O)C3CCCO3)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=C1OC	4790.3	Standard polar	33892256
Alfuzosin,3TMS,isomer #1	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=C1OC	3527.8	Semi standard non polar	33892256
Alfuzosin,3TMS,isomer #1	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=C1OC	3341.6	Standard non polar	33892256
Alfuzosin,3TMS,isomer #1	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=C1OC	4427.3	Standard polar	33892256
Alfuzosin,1TBDMS,isomer #1	COC1=CC2=NC(N(C)CCCNC(=O)C3CCCO3)=NC(N[Si](C)(C)C(C)(C)C)=C2C=C1OC	3841.9	Semi standard non polar	33892256
Alfuzosin,1TBDMS,isomer #1	COC1=CC2=NC(N(C)CCCNC(=O)C3CCCO3)=NC(N[Si](C)(C)C(C)(C)C)=C2C=C1OC	3457.9	Standard non polar	33892256
Alfuzosin,1TBDMS,isomer #1	COC1=CC2=NC(N(C)CCCNC(=O)C3CCCO3)=NC(N[Si](C)(C)C(C)(C)C)=C2C=C1OC	5122.6	Standard polar	33892256
Alfuzosin,1TBDMS,isomer #2	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C(C)(C)C)=NC(N)=C2C=C1OC	3727.1	Semi standard non polar	33892256
Alfuzosin,1TBDMS,isomer #2	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C(C)(C)C)=NC(N)=C2C=C1OC	3487.0	Standard non polar	33892256
Alfuzosin,1TBDMS,isomer #2	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C(C)(C)C)=NC(N)=C2C=C1OC	5212.1	Standard polar	33892256
Alfuzosin,2TBDMS,isomer #1	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=C2C=C1OC	3923.0	Semi standard non polar	33892256
Alfuzosin,2TBDMS,isomer #1	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=C2C=C1OC	3681.8	Standard non polar	33892256
Alfuzosin,2TBDMS,isomer #1	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=C2C=C1OC	4771.3	Standard polar	33892256
Alfuzosin,2TBDMS,isomer #2	COC1=CC2=NC(N(C)CCCNC(=O)C3CCCO3)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C1OC	3954.5	Semi standard non polar	33892256
Alfuzosin,2TBDMS,isomer #2	COC1=CC2=NC(N(C)CCCNC(=O)C3CCCO3)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C1OC	3712.7	Standard non polar	33892256
Alfuzosin,2TBDMS,isomer #2	COC1=CC2=NC(N(C)CCCNC(=O)C3CCCO3)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C1OC	4731.1	Standard polar	33892256
Alfuzosin,3TBDMS,isomer #1	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C1OC	4065.5	Semi standard non polar	33892256
Alfuzosin,3TBDMS,isomer #1	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C1OC	3907.3	Standard non polar	33892256
Alfuzosin,3TBDMS,isomer #1	COC1=CC2=NC(N(C)CCCN(C(=O)C3CCCO3)[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C1OC	4486.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alfuzosin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-9244000000-7f0f72006d4f335adfd0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alfuzosin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , negative-QTOF	splash10-000i-0009000000-b390e2d32ee38fb79cf9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , negative-QTOF	splash10-00dr-0039000000-1058f618ea52b7aa95e6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , negative-QTOF	splash10-0aos-0195000000-97624e7dcce906c3a1ee	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , negative-QTOF	splash10-0udi-0391000000-6d58b29a79c5af262723	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , negative-QTOF	splash10-0udi-1970000000-b3cb9821b3584d86539f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , negative-QTOF	splash10-0i6s-1920000000-50ca3c071a5548796b3a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , negative-QTOF	splash10-014i-5900000000-b3a86e227650a23790ec	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , negative-QTOF	splash10-014i-9400000000-9929aaf0359abea0c166	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , negative-QTOF	splash10-014i-9100000000-b3dba930d4cfe0d28a8e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , positive-QTOF	splash10-0006-0009000000-58fd75abdf178ea1b331	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , positive-QTOF	splash10-0006-0119000000-90a7799e494035d224e7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , positive-QTOF	splash10-0abi-5791000000-648d5529faeac9e35dc0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , positive-QTOF	splash10-00di-9260000000-591f2bacf7d82aeba7e3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , positive-QTOF	splash10-00di-9250000000-d107a0e9675604325bb1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , positive-QTOF	splash10-00di-9340000000-f708562f3998488d7fce	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , positive-QTOF	splash10-00di-7910000000-3fe44ce2a42f727569e2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , positive-QTOF	splash10-05fr-8900000000-dca38c682ad0b6c90b46	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin LC-ESI-QFT , positive-QTOF	splash10-0bvl-9300000000-bad5c36d48e0e93a82aa	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alfuzosin , positive-QTOF	splash10-0006-0249000000-93552ff8c72ff220f172	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alfuzosin 10V, Positive-QTOF	splash10-0006-0092000000-4b7c2dae5894c14b8575	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alfuzosin 20V, Positive-QTOF	splash10-006x-1090000000-a62c896d99f7b9d73c0a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alfuzosin 40V, Positive-QTOF	splash10-000i-3090000000-381d1c6c96f3e65c44e0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alfuzosin 10V, Negative-QTOF	splash10-000i-1139000000-3af55917407f4facdb0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alfuzosin 20V, Negative-QTOF	splash10-00yi-4193000000-b8b9ec6006943f78ab01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alfuzosin 40V, Negative-QTOF	splash10-017i-6390000000-a64c36b6d4e976a6272f	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00346	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00346	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00346

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2008

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alfuzosin

METLIN ID

Not Available

PubChem Compound

2092

PDB ID

Not Available

ChEBI ID

51141

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Andersson KE, Lepor H, Wyllie MG: Prostatic alpha 1-adrenoceptors and uroselectivity. Prostate. 1997 Feb 15;30(3):202-15. [PubMed:9122046 ]
Elhilali MM: Alfuzosin: an alpha1-receptor blocker for the treatment of lower urinary tract symptoms associated with benign prostatic hyperplasia. Expert Opin Pharmacother. 2006 Apr;7(5):583-96. [PubMed:16553574 ]
Roehrborn CG: Alfuzosin: overview of pharmacokinetics, safety, and efficacy of a clinically uroselective alpha-blocker. Urology. 2001 Dec;58(6 Suppl 1):55-63; discussion 63-4. [PubMed:11750253 ]
Wilde MI, Fitton A, McTavish D: Alfuzosin. A review of its pharmacodynamic and pharmacokinetic properties, and therapeutic potential in benign prostatic hyperplasia. Drugs. 1993 Mar;45(3):410-29. [PubMed:7682910 ]
McKeage K, Plosker GL: Alfuzosin: a review of the therapeutic use of the prolonged-release formulation given once daily in the management of benign prostatic hyperplasia. Drugs. 2002;62(4):633-53. [PubMed:11893233 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Guay DR: Extended-release alfuzosin hydrochloride: a new alpha-adrenergic receptor antagonist for symptomatic benign prostatic hyperplasia. Am J Geriatr Pharmacother. 2004 Mar;2(1):14-23. [PubMed:15555475 ]

Enzyme Details

2. Alpha-1A adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system. Its effect is mediated by G(q) and G(11) proteins
Gene Name:: ADRA1A
Uniprot ID:: P35348
Molecular weight:: 51486.0

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Kenny BA, Miller AM, Williamson IJ, O'Connell J, Chalmers DH, Naylor AM: Evaluation of the pharmacological selectivity profile of alpha 1 adrenoceptor antagonists at prostatic alpha 1 adrenoceptors: binding, functional and in vivo studies. Br J Pharmacol. 1996 Jun;118(4):871-8. [PubMed:8799556 ]
Lee M: Alfuzosin hydrochloride for the treatment of benign prostatic hyperplasia. Am J Health Syst Pharm. 2003 Jul 15;60(14):1426-39. [PubMed:12892027 ]
Andersson KE, Lepor H, Wyllie MG: Prostatic alpha 1-adrenoceptors and uroselectivity. Prostate. 1997 Feb 15;30(3):202-15. [PubMed:9122046 ]
Lowe FC: Role of the newer alpha, -adrenergic-receptor antagonists in the treatment of benign prostatic hyperplasia-related lower urinary tract symptoms. Clin Ther. 2004 Nov;26(11):1701-13. [PubMed:15639685 ]
Martin DJ, Lluel P, Guillot E, Coste A, Jammes D, Angel I: Comparative alpha-1 adrenoceptor subtype selectivity and functional uroselectivity of alpha-1 adrenoceptor antagonists. J Pharmacol Exp Ther. 1997 Jul;282(1):228-35. [PubMed:9223558 ]
Faure C, Pimoule C, Vallancien G, Langer SZ, Graham D: Identification of alpha 1-adrenoceptor subtypes present in the human prostate. Life Sci. 1994;54(21):1595-605. [PubMed:8196478 ]
Beique L, Por CP, Evans MF: Are the new selective alpha-blockers better than non-selective alpha-blockers for benign prostatic hyperplasia? Can Fam Physician. 1998 Dec;44:2659-62. [PubMed:9870119 ]
McVary KT: BPH: epidemiology and comorbidities. Am J Manag Care. 2006 Apr;12(5 Suppl):S122-8. [PubMed:16613526 ]
Elhilali MM: Alfuzosin: an alpha1-receptor blocker for the treatment of lower urinary tract symptoms associated with benign prostatic hyperplasia. Expert Opin Pharmacother. 2006 Apr;7(5):583-96. [PubMed:16553574 ]
Roehrborn CG: Alfuzosin: overview of pharmacokinetics, safety, and efficacy of a clinically uroselective alpha-blocker. Urology. 2001 Dec;58(6 Suppl 1):55-63; discussion 63-4. [PubMed:11750253 ]

Enzyme Details

3. Alpha-1B adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system
Gene Name:: ADRA1B
Uniprot ID:: P35368
Molecular weight:: 56835.4

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Kenny BA, Miller AM, Williamson IJ, O'Connell J, Chalmers DH, Naylor AM: Evaluation of the pharmacological selectivity profile of alpha 1 adrenoceptor antagonists at prostatic alpha 1 adrenoceptors: binding, functional and in vivo studies. Br J Pharmacol. 1996 Jun;118(4):871-8. [PubMed:8799556 ]
Andersson KE, Lepor H, Wyllie MG: Prostatic alpha 1-adrenoceptors and uroselectivity. Prostate. 1997 Feb 15;30(3):202-15. [PubMed:9122046 ]
Lowe FC: Role of the newer alpha, -adrenergic-receptor antagonists in the treatment of benign prostatic hyperplasia-related lower urinary tract symptoms. Clin Ther. 2004 Nov;26(11):1701-13. [PubMed:15639685 ]
Faure C, Pimoule C, Vallancien G, Langer SZ, Graham D: Identification of alpha 1-adrenoceptor subtypes present in the human prostate. Life Sci. 1994;54(21):1595-605. [PubMed:8196478 ]
Beique L, Por CP, Evans MF: Are the new selective alpha-blockers better than non-selective alpha-blockers for benign prostatic hyperplasia? Can Fam Physician. 1998 Dec;44:2659-62. [PubMed:9870119 ]
McVary KT: BPH: epidemiology and comorbidities. Am J Manag Care. 2006 Apr;12(5 Suppl):S122-8. [PubMed:16613526 ]
Elhilali MM: Alfuzosin: an alpha1-receptor blocker for the treatment of lower urinary tract symptoms associated with benign prostatic hyperplasia. Expert Opin Pharmacother. 2006 Apr;7(5):583-96. [PubMed:16553574 ]
Roehrborn CG: Alfuzosin: overview of pharmacokinetics, safety, and efficacy of a clinically uroselective alpha-blocker. Urology. 2001 Dec;58(6 Suppl 1):55-63; discussion 63-4. [PubMed:11750253 ]

Enzyme Details

4. Alpha-1D adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This alpha-adrenergic receptor mediates its effect through the influx of extracellular calcium
Gene Name:: ADRA1D
Uniprot ID:: P25100
Molecular weight:: 60462.2

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Kenny BA, Miller AM, Williamson IJ, O'Connell J, Chalmers DH, Naylor AM: Evaluation of the pharmacological selectivity profile of alpha 1 adrenoceptor antagonists at prostatic alpha 1 adrenoceptors: binding, functional and in vivo studies. Br J Pharmacol. 1996 Jun;118(4):871-8. [PubMed:8799556 ]
Andersson KE, Lepor H, Wyllie MG: Prostatic alpha 1-adrenoceptors and uroselectivity. Prostate. 1997 Feb 15;30(3):202-15. [PubMed:9122046 ]
Lowe FC: Role of the newer alpha, -adrenergic-receptor antagonists in the treatment of benign prostatic hyperplasia-related lower urinary tract symptoms. Clin Ther. 2004 Nov;26(11):1701-13. [PubMed:15639685 ]
Faure C, Pimoule C, Vallancien G, Langer SZ, Graham D: Identification of alpha 1-adrenoceptor subtypes present in the human prostate. Life Sci. 1994;54(21):1595-605. [PubMed:8196478 ]
McVary KT: BPH: epidemiology and comorbidities. Am J Manag Care. 2006 Apr;12(5 Suppl):S122-8. [PubMed:16613526 ]
Elhilali MM: Alfuzosin: an alpha1-receptor blocker for the treatment of lower urinary tract symptoms associated with benign prostatic hyperplasia. Expert Opin Pharmacother. 2006 Apr;7(5):583-96. [PubMed:16553574 ]
Roehrborn CG: Alfuzosin: overview of pharmacokinetics, safety, and efficacy of a clinically uroselective alpha-blocker. Urology. 2001 Dec;58(6 Suppl 1):55-63; discussion 63-4. [PubMed:11750253 ]

Showing metabocard for Alfuzosin (HMDB0014490)

MOL for HMDB0014490 (Alfuzosin)

3D MOL for HMDB0014490 (Alfuzosin)

3D SDF for HMDB0014490 (Alfuzosin)

3D-SDF for HMDB0014490 (Alfuzosin)

PDB for HMDB0014490 (Alfuzosin)

3D PDB for HMDB0014490 (Alfuzosin)

SMILES for HMDB0014490 (Alfuzosin)

INCHI for HMDB0014490 (Alfuzosin)

Structure for HMDB0014490 (Alfuzosin)

3D Structure for HMDB0014490 (Alfuzosin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References