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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:59 UTC

HMDB ID

HMDB0015439

Secondary Accession Numbers

HMDB15439

Metabolite Identification

Common Name

Tasosartan

Description

Tasosartan is only found in individuals that have used or taken this drug. It is a long-acting angiotensin II (AngII) receptor blocker. Its long duration of action has been attributed to its active metabolite enoltasosartan. It is used to treat patients with essential hypertensionTasosartan is a selective, potent, orally active and long-acting nonpeptide Angiotensin II type 1 (AT1) receptor antagonist. Tasosartan blocks the renin-angiotensin-aldosterone system (RAAS) at the level of the AT1 receptor that mediates most, if not all, of the important actions of Ang II. Tasosartan binds reversibly to the AT1 receptors in vascular smooth muscle and the adrenal gland. As angiotensin II is a vasoconstrictor, which also stimulates the synthesis and release of aldosterone, blockage of its effects results in decreases in systemic vascular resistance. AT1 receptor antagonists avoid the nonspecificity of the Ang I converting enzyme (ACE) inhibitors.

Structure

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

1349
  Mrv0541 02231215242D          

 31 35  0  0  0  0            999 V2000
    4.5080    1.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -2.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -3.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -2.8896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -3.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 30  2  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
M  END

HMDB0015439
     RDKit          3D
Tasosartan
 52 56  0  0  0  0  0  0  0  0999 V2000
   -3.8551    3.4227    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    1.9403    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610    1.1794    1.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -0.1662    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808   -1.0260    2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -0.7650    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    0.0373   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    1.3661   -0.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -0.5316   -1.4440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    0.2734   -2.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968    0.4773   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -0.0401   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.1594    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    0.8665   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    1.0472    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    2.3048    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    2.5551    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246    1.4866    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    0.2300    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    0.0105    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -1.3348   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -2.4469    0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -3.4495   -0.4864 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -3.0038   -0.9870 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.7146   -0.7194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    1.3724   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    1.1782   -2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -1.9553   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -2.5496   -1.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -2.6791   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -2.2592    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    3.7129    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    3.8359    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    3.8448    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916   -1.6265    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242   -0.3839    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900   -1.7529    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -0.1513   -3.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    1.2578   -2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -0.5895    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -0.2459    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    3.1146    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    3.5456    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475    1.7112    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020   -0.5626    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -3.5975   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.9284   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    1.5698   -3.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -3.7776   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -2.4241   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -2.7150    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -2.6797    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  2  0
  9 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  8  2  1  0
 27 11  1  0
 31  6  1  0
 20 15  1  0
 25 21  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 30 49  1  0
 30 50  1  0
 31 51  1  0
 31 52  1  0
M  END

1349
  Mrv0541 02231215242D          

 31 35  0  0  0  0            999 V2000
    4.5080    1.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -2.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -3.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -2.8896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -3.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 30  2  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015439

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)

> <INCHI_KEY>
ADXGNEYLLLSOAR-UHFFFAOYSA-N

> <FORMULA>
C23H21N7O

> <MOLECULAR_WEIGHT>
411.4591

> <EXACT_MASS>
411.180758329

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.33635263675694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethyl-8-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.177880046

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.399417267334851

> <JCHEM_PKA_STRONGEST_BASIC>
2.7896680100232274

> <JCHEM_POLAR_SURFACE_AREA>
100.55

> <JCHEM_REFRACTIVITY>
130.6065

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tasosartan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015439
     RDKit          3D
Tasosartan
 52 56  0  0  0  0  0  0  0  0999 V2000
   -3.8551    3.4227    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    1.9403    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610    1.1794    1.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -0.1662    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808   -1.0260    2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -0.7650    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    0.0373   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    1.3661   -0.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -0.5316   -1.4440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    0.2734   -2.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968    0.4773   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -0.0401   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.1594    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    0.8665   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    1.0472    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    2.3048    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    2.5551    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246    1.4866    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    0.2300    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    0.0105    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -1.3348   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -2.4469    0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -3.4495   -0.4864 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -3.0038   -0.9870 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.7146   -0.7194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    1.3724   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    1.1782   -2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -1.9553   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -2.5496   -1.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -2.6791   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -2.2592    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    3.7129    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    3.8359    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    3.8448    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916   -1.6265    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242   -0.3839    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900   -1.7529    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -0.1513   -3.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    1.2578   -2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -0.5895    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -0.2459    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    3.1146    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    3.5456    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475    1.7112    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020   -0.5626    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -3.5975   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.9284   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    1.5698   -3.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -3.7776   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -2.4241   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -2.7150    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -2.6797    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  2  0
  9 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  8  2  1  0
 27 11  1  0
 31  6  1  0
 20 15  1  0
 25 21  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 30 49  1  0
 30 50  1  0
 31 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1349                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       8.415   2.054   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      11.082   2.054   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      13.793   2.001   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      15.188   4.396   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       8.488  -4.249   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       7.242  -6.408   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       9.519  -5.394   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       8.749  -6.728   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      11.082   5.134   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.416   4.364   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.748   4.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.416   2.824   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082   0.514   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.748   2.824   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.793   5.188   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.748  -0.256   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.188   2.792   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.748  -1.796   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.415   0.514   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.775   6.728   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.081  -1.796   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.415  -2.566   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.081  -0.256   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.748  -2.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.519   2.017   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.748  -4.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414  -1.796   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.414  -4.876   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.080  -2.566   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.081  -4.876   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.080  -4.106   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   12   13   14                                                  
CONECT    3   12   17                                                       
CONECT    4   15   17                                                       
CONECT    5    7   30                                                       
CONECT    6    8   30                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12   15                                                  
CONECT   11    9   14                                                       
CONECT   12    2    3   10                                                  
CONECT   13    2   16                                                       
CONECT   14    1    2   11                                                  
CONECT   15    4   10   20                                                  
CONECT   16   13   18   19                                                  
CONECT   17    3    4   25                                                  
CONECT   18   16   22                                                       
CONECT   19   16   23                                                       
CONECT   20   15                                                            
CONECT   21   22   23   24                                                  
CONECT   22   18   21                                                       
CONECT   23   19   21                                                       
CONECT   24   21   26   27                                                  
CONECT   25   17                                                            
CONECT   26   24   28   30                                                  
CONECT   27   24   29                                                       
CONECT   28   26   31                                                       
CONECT   29   27   31                                                       
CONECT   30    5    6   26                                                  
CONECT   31   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0015439
HETATM    1  C1  UNL     1      -3.855   3.423   0.775  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.799   1.940   0.614  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.561   1.179   1.397  1.00  0.00           N  
HETATM    4  C3  UNL     1      -4.522  -0.166   1.263  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.381  -1.026   2.144  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.707  -0.765   0.330  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.935   0.037  -0.461  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.995   1.366  -0.305  1.00  0.00           N  
HETATM    9  N3  UNL     1      -2.079  -0.532  -1.444  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.234   0.273  -2.310  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.097   0.477  -1.663  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.348  -0.040  -0.409  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.585   0.159   0.170  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.602   0.866  -0.461  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.900   1.047   0.208  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.276   2.305   0.682  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.461   2.555   1.328  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.325   1.487   1.514  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.991   0.230   1.061  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.779   0.011   0.408  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.496  -1.335  -0.049  1.00  0.00           C  
HETATM   22  N4  UNL     1       5.232  -2.447   0.084  1.00  0.00           N  
HETATM   23  N5  UNL     1       4.603  -3.449  -0.486  1.00  0.00           N  
HETATM   24  N6  UNL     1       3.471  -3.004  -0.987  1.00  0.00           N  
HETATM   25  N7  UNL     1       3.407  -1.715  -0.719  1.00  0.00           N  
HETATM   26  C19 UNL     1       2.340   1.372  -1.700  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.105   1.178  -2.288  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.063  -1.955  -1.564  1.00  0.00           C  
HETATM   29  O1  UNL     1      -1.016  -2.550  -1.969  1.00  0.00           O  
HETATM   30  C22 UNL     1      -3.308  -2.679  -1.198  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.683  -2.259   0.207  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.144   3.713   1.790  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.825   3.836   0.568  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.562   3.845   0.051  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.092  -1.627   1.516  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.924  -0.384   2.849  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.790  -1.753   2.716  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.158  -0.151  -3.310  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.763   1.258  -2.427  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.456  -0.589   0.071  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.789  -0.246   1.158  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.590   3.115   0.526  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.737   3.546   1.691  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.248   1.711   2.024  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.702  -0.563   1.233  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.761  -3.597  -1.505  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.101   1.928  -2.228  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.876   1.570  -3.269  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.159  -3.778  -1.176  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.143  -2.424  -1.889  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.964  -2.715   0.938  1.00  0.00           H  
HETATM   52  H21 UNL     1      -4.703  -2.680   0.406  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   35   36   37
CONECT    6    7   31
CONECT    7    8    8    9
CONECT    9   10   28
CONECT   10   11   38   39
CONECT   11   12   12   27
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15   26
CONECT   15   16   16   20
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21
CONECT   21   22   25   25
CONECT   22   23   23
CONECT   23   24
CONECT   24   25   46
CONECT   26   27   27   47
CONECT   27   48
CONECT   28   29   29   30
CONECT   30   31   49   50
CONECT   31   51   52
END

HMDB0015439
     RDKit          3D
Tasosartan
 52 56  0  0  0  0  0  0  0  0999 V2000
   -3.8551    3.4227    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    1.9403    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610    1.1794    1.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -0.1662    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808   -1.0260    2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -0.7650    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    0.0373   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    1.3661   -0.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -0.5316   -1.4440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    0.2734   -2.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968    0.4773   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -0.0401   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.1594    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    0.8665   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    1.0472    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    2.3048    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    2.5551    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246    1.4866    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    0.2300    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    0.0105    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -1.3348   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -2.4469    0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -3.4495   -0.4864 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -3.0038   -0.9870 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.7146   -0.7194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    1.3724   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    1.1782   -2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -1.9553   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -2.5496   -1.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -2.6791   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -2.2592    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    3.7129    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    3.8359    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    3.8448    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916   -1.6265    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242   -0.3839    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900   -1.7529    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -0.1513   -3.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    1.2578   -2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -0.5895    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -0.2459    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    3.1146    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    3.5456    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475    1.7112    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020   -0.5626    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -3.5975   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.9284   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    1.5698   -3.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -3.7776   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -2.4241   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -2.7150    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -2.6797    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  2  0
  9 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  8  2  1  0
 27 11  1  0
 31  6  1  0
 20 15  1  0
 25 21  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 30 49  1  0
 30 50  1  0
 31 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ANA-756tasosartan	HMDB
5,8-Dihydro-2,4-dimethyl-8-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)pyrido(2,3-D)pyrimidin-7(6H)-one	HMDB
ANA-756	HMDB
Taso-sartan	HMDB
ANA 756	HMDB

Chemical Formula

C₂₃H₂₁N₇O

Average Molecular Weight

411.4591

Monoisotopic Molecular Weight

411.180758329

IUPAC Name

2,4-dimethyl-8-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one

Traditional Name

tasosartan

CAS Registry Number

145733-36-4

SMILES

CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1

InChI Identifier

InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)

InChI Key

ADXGNEYLLLSOAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenyltetrazole
Pyridopyrimidine
Pyridine
Pyrimidine
Imidolactam
Azole
Tertiary carboxylic acid amide
Tetrazole
Heteroaromatic compound
Lactam
Carboxamide group
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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: HMDB0015439)

Source

Exogenous

Exogenous (HMDB: HMDB0015439)

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	0.032 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	3.07	ALOGPS
logP	4.18	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.4	ChemAxon
pKa (Strongest Basic)	2.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	130.61 m³·mol⁻¹	ChemAxon
Polarizability	44.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.651	31661259
DarkChem	[M-H]-	195.406	31661259
DeepCCS	[M+H]+	201.302	30932474
DeepCCS	[M-H]-	198.944	30932474
DeepCCS	[M-2H]-	232.369	30932474
DeepCCS	[M+Na]+	207.597	30932474
AllCCS	[M+H]+	201.9	32859911
AllCCS	[M+H-H2O]+	199.3	32859911
AllCCS	[M+NH4]+	204.3	32859911
AllCCS	[M+Na]+	205.0	32859911
AllCCS	[M-H]-	200.9	32859911
AllCCS	[M+Na-2H]-	200.8	32859911
AllCCS	[M+HCOO]-	200.7	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.	5.59 minutes	32390414
Predicted by Siyang on May 30, 2022	12.2548 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.81 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1771.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	233.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	187.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	148.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	382.4 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	423.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1078.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	417.5 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	1266.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	336.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	311.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	270.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	177.9 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	110.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tasosartan	CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1	4746.5	Standard polar	33892256
Tasosartan	CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1	3991.6	Standard non polar	33892256
Tasosartan	CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1	4145.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tasosartan,1TMS,isomer #1	CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C4=CC=CC=C4C4=NN([Si](C)(C)C)N=N4)C=C3)C2=N1	4173.5	Semi standard non polar	33892256
Tasosartan,1TMS,isomer #1	CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C4=CC=CC=C4C4=NN([Si](C)(C)C)N=N4)C=C3)C2=N1	3927.4	Standard non polar	33892256
Tasosartan,1TMS,isomer #1	CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C4=CC=CC=C4C4=NN([Si](C)(C)C)N=N4)C=C3)C2=N1	5358.3	Standard polar	33892256
Tasosartan,1TBDMS,isomer #1	CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C4=CC=CC=C4C4=NN([Si](C)(C)C(C)(C)C)N=N4)C=C3)C2=N1	4309.8	Semi standard non polar	33892256
Tasosartan,1TBDMS,isomer #1	CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C4=CC=CC=C4C4=NN([Si](C)(C)C(C)(C)C)N=N4)C=C3)C2=N1	4144.5	Standard non polar	33892256
Tasosartan,1TBDMS,isomer #1	CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C4=CC=CC=C4C4=NN([Si](C)(C)C(C)(C)C)N=N4)C=C3)C2=N1	5285.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tasosartan GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0549000000-19495bd41ec12908ff70	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tasosartan 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tasosartan 10V, Positive-QTOF	splash10-03di-0131900000-f3af74bdd6629a105726	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tasosartan 20V, Positive-QTOF	splash10-03dr-0879300000-8269237632c039f12e52	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tasosartan 40V, Positive-QTOF	splash10-000i-1592000000-980b45c1d09131ebdf6e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tasosartan 10V, Negative-QTOF	splash10-03di-0400900000-fd81ab030f2eb998e74b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tasosartan 20V, Negative-QTOF	splash10-01t9-0923500000-5cca310860df9ec45c87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tasosartan 40V, Negative-QTOF	splash10-0nov-1900000000-f6721900e79fe657f4f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tasosartan 10V, Positive-QTOF	splash10-03di-0000900000-f6647abdaaca45ff0208	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tasosartan 20V, Positive-QTOF	splash10-0bti-0097300000-d053fab47bdde20f7cc4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tasosartan 40V, Positive-QTOF	splash10-0pdi-0729000000-ea79016bd9dcefdca2df	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tasosartan 10V, Negative-QTOF	splash10-03di-0000900000-71807d3326e25477a37c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tasosartan 20V, Negative-QTOF	splash10-0i2c-4109300000-5ac40be4ec7700a0bb47	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tasosartan 40V, Negative-QTOF	splash10-02mi-1922000000-805b0ac35d44bed29861	2021-10-11	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 DB01349	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01349	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01349

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

54890

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tasosartan

METLIN ID

Not Available

PubChem Compound

60919

PDB ID

Not Available

ChEBI ID

215967

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

Not Available

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

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Type-1 angiotensin II receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for angiotensin II. Mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system
Gene Name:: AGTR1
Uniprot ID:: P30556
Molecular weight:: 41060.5

References

Elokdah HM, Friedrichs GS, Chai SY, Harrison BL, Primeau J, Chlenov M, Crandall DL: Novel human metabolites of the angiotensin-II antagonist tasosartan and their pharmacological effects. Bioorg Med Chem Lett. 2002 Aug 5;12(15):1967-71. [PubMed:12113820 ]
Unger T: Pharmacology of AT1-receptor blockers. Blood Press Suppl. 2001;(3):5-10. [PubMed:11683476 ]
Maillard MP, Rossat J, Brunner HR, Burnier M: Tasosartan, enoltasosartan, and angiotensin II receptor blockade: the confounding role of protein binding. J Pharmacol Exp Ther. 2000 Nov;295(2):649-54. [PubMed:11046101 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

3. Type-2 angiotensin II receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for angiotensin II. Cooperates with MTUS1 to inhibit ERK2 activation and cell proliferation
Gene Name:: AGTR2
Uniprot ID:: P50052
Molecular weight:: 41183.4

References

Unger T: Pharmacology of AT1-receptor blockers. Blood Press Suppl. 2001;(3):5-10. [PubMed:11683476 ]

Showing metabocard for Tasosartan (HMDB0015439)

MOL for HMDB0015439 (Tasosartan)

3D MOL for HMDB0015439 (Tasosartan)

3D SDF for HMDB0015439 (Tasosartan)

3D-SDF for HMDB0015439 (Tasosartan)

PDB for HMDB0015439 (Tasosartan)

3D PDB for HMDB0015439 (Tasosartan)

SMILES for HMDB0015439 (Tasosartan)

INCHI for HMDB0015439 (Tasosartan)

Structure for HMDB0015439 (Tasosartan)

3D Structure for HMDB0015439 (Tasosartan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References