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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:12:33 UTC

Update Date

2021-09-26 22:59:13 UTC

HMDB ID

HMDB0248761

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Azalanstat

Description

Azalanstat belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. Based on a literature review a significant number of articles have been published on Azalanstat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Azalanstat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Azalanstat is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112104122D          

 29 32  0  0  0  0            999 V2000
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    1.1274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -1.7476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -1.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327   -2.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -5.1657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -7.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -7.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

HMDB0248761
     RDKit          3D
Azalanstat
 53 56  0  0  0  0  0  0  0  0999 V2000
   -7.1943    3.1161   -0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924    2.1506   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546    1.4520    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    0.4916    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    0.2166   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -0.9875   -1.5033 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -1.5516    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -0.4407    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -1.0029    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -1.6437    1.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -0.8583    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -1.7477   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -1.2984   -1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -0.3693   -1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    0.9838   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    1.8307   -1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    1.3368   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    2.3344   -1.9210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.0355   -1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137   -0.8843   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    0.1582    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.3956    2.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670   -0.6736    2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -1.2206    3.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727   -1.2693    4.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -0.7836    3.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -0.2204    0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    0.9210   -2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272    1.8738   -2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948    4.0570   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1803    2.8702   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977    1.6459    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -0.0110    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -2.4512   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -1.8539    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.4762    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -1.7614    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -0.2048    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -2.5549   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669   -2.4288    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -2.2346   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -0.9284   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.3616   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    2.9240   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4640   -0.4932   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -1.9539   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    0.6306    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    1.0220    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.4929    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -1.5167    3.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -0.7068    4.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870    0.7033   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1437    2.4191   -2.9748 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11 27  1  0
  5 28  1  0
 28 29  2  0
 29  2  1  0
 27  8  1  0
 20 14  1  0
 26 22  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 28 52  1  0
 29 53  1  0
M  END


  Mrv1652309112104122D          

 29 32  0  0  0  0            999 V2000
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    1.1274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -1.7476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -1.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327   -2.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -5.1657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -7.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -7.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248761

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2

> <INCHI_KEY>
VYNIUBZKEWJOJP-UHFFFAOYSA-N

> <FORMULA>
C22H24ClN3O2S

> <MOLECULAR_WEIGHT>
429.96

> <EXACT_MASS>
429.1277759

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.10736815485474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[({2-[2-(4-chlorophenyl)ethyl]-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl}methyl)sulfanyl]aniline

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.607300839333332

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.750332319172139

> <JCHEM_POLAR_SURFACE_AREA>
62.3

> <JCHEM_REFRACTIVITY>
119.17819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl}methyl)sulfanyl]aniline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248761
     RDKit          3D
Azalanstat
 53 56  0  0  0  0  0  0  0  0999 V2000
   -7.1943    3.1161   -0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924    2.1506   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546    1.4520    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    0.4916    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    0.2166   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -0.9875   -1.5033 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -1.5516    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -0.4407    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -1.0029    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -1.6437    1.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -0.8583    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -1.7477   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -1.2984   -1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -0.3693   -1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    0.9838   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    1.8307   -1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    1.3368   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    2.3344   -1.9210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.0355   -1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137   -0.8843   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    0.1582    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.3956    2.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670   -0.6736    2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -1.2206    3.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727   -1.2693    4.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -0.7836    3.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -0.2204    0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    0.9210   -2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272    1.8738   -2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948    4.0570   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1803    2.8702   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977    1.6459    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -0.0110    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -2.4512   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -1.8539    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.4762    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -1.7614    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -0.2048    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -2.5549   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669   -2.4288    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -2.2346   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -0.9284   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.3616   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    2.9240   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4640   -0.4932   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -1.9539   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    0.6306    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    1.0220    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.4929    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -1.5167    3.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -0.7068    4.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870    0.7033   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1437    2.4191   -2.9748 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11 27  1  0
  5 28  1  0
 28 29  2  0
 29  2  1  0
 27  8  1  0
 20 14  1  0
 26 22  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 28 52  1  0
 29 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.897  -6.990   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.421  -5.525   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.913  -5.525   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.911  -3.278   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.371  -3.262   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.385  -1.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.924  -1.904   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.680  -0.563   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.897   0.763   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.357   0.747   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.399  -0.595   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -2.653   2.104   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       3.423  -3.278   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.963  -3.262   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.855  -2.007   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.325  -2.467   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       7.341  -4.007   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.881  -4.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.992  -8.236   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0       1.619  -9.643   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       0.713 -10.888   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.340 -12.295   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.435 -13.541   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.097 -13.380   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.723 -11.973   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.818 -10.727   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.002 -14.626   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   15                                             
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15    4   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21    2   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0248761
HETATM    1  N1  UNL     1      -7.194   3.116  -0.588  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.192   2.151  -0.861  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.655   1.452   0.192  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.671   0.492   0.007  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.209   0.217  -1.245  1.00  0.00           C  
HETATM    6  S1  UNL     1      -2.937  -0.988  -1.503  1.00  0.00           S  
HETATM    7  C5  UNL     1      -2.293  -1.552   0.073  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.467  -0.441   0.734  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.979  -1.003   2.043  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.187  -1.644   1.696  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.743  -0.858   0.622  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.399  -1.748  -0.343  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.997  -1.298  -1.580  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.118  -0.369  -1.640  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.964   0.984  -1.732  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.023   1.831  -1.818  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.324   1.337  -1.815  1.00  0.00           C  
HETATM   18 CL1  UNL     1       6.733   2.334  -1.921  1.00  0.00          CL  
HETATM   19  C15 UNL     1       5.476  -0.035  -1.722  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.414  -0.884  -1.635  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.548   0.158   1.365  1.00  0.00           C  
HETATM   22  N2  UNL     1       2.574  -0.396   2.226  1.00  0.00           N  
HETATM   23  C18 UNL     1       3.867  -0.674   2.029  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.447  -1.221   3.171  1.00  0.00           C  
HETATM   25  N3  UNL     1       3.473  -1.269   4.072  1.00  0.00           N  
HETATM   26  C20 UNL     1       2.358  -0.784   3.527  1.00  0.00           C  
HETATM   27  O2  UNL     1      -0.312  -0.220   0.029  1.00  0.00           O  
HETATM   28  C21 UNL     1      -4.751   0.921  -2.308  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.727   1.874  -2.127  1.00  0.00           C  
HETATM   30  H1  UNL     1      -6.995   4.057  -0.192  1.00  0.00           H  
HETATM   31  H2  UNL     1      -8.180   2.870  -0.796  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.998   1.646   1.194  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.326  -0.011   0.893  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.671  -2.451  -0.033  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.110  -1.854   0.782  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.074   0.476   0.869  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.726  -1.761   2.408  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.849  -0.205   2.818  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.631  -2.555  -0.631  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.167  -2.429   0.191  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.354  -2.235  -2.142  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.195  -0.928  -2.312  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.940   1.362  -1.734  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.913   2.924  -1.894  1.00  0.00           H  
HETATM   45  H16 UNL     1       6.464  -0.493  -1.713  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.570  -1.954  -1.563  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.802   0.631   2.095  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.890   1.022   0.794  1.00  0.00           H  
HETATM   49  H20 UNL     1       4.391  -0.493   1.121  1.00  0.00           H  
HETATM   50  H21 UNL     1       5.476  -1.517   3.230  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.410  -0.707   4.043  1.00  0.00           H  
HETATM   52  H23 UNL     1      -4.387   0.703  -3.293  1.00  0.00           H  
HETATM   53  H24 UNL     1      -6.144   2.419  -2.975  1.00  0.00           H  
CONECT    1    2   30   31
CONECT    2    3    3   29
CONECT    3    4   32
CONECT    4    5    5   33
CONECT    5    6   28
CONECT    6    7
CONECT    7    8   34   35
CONECT    8    9   27   36
CONECT    9   10   37   38
CONECT   10   11
CONECT   11   12   21   27
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   15   20
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   19
CONECT   19   20   20   45
CONECT   20   46
CONECT   21   22   47   48
CONECT   22   23   26
CONECT   23   24   24   49
CONECT   24   25   50
CONECT   25   26   26
CONECT   26   51
CONECT   28   29   29   52
CONECT   29   53
END

HMDB0248761
     RDKit          3D
Azalanstat
 53 56  0  0  0  0  0  0  0  0999 V2000
   -7.1943    3.1161   -0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924    2.1506   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546    1.4520    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    0.4916    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    0.2166   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -0.9875   -1.5033 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -1.5516    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -0.4407    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -1.0029    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -1.6437    1.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -0.8583    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -1.7477   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -1.2984   -1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -0.3693   -1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    0.9838   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    1.8307   -1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    1.3368   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    2.3344   -1.9210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.0355   -1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137   -0.8843   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    0.1582    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.3956    2.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670   -0.6736    2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -1.2206    3.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727   -1.2693    4.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -0.7836    3.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -0.2204    0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    0.9210   -2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272    1.8738   -2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948    4.0570   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1803    2.8702   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977    1.6459    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -0.0110    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -2.4512   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -1.8539    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.4762    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -1.7614    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -0.2048    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -2.5549   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669   -2.4288    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -2.2346   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -0.9284   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.3616   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    2.9240   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4640   -0.4932   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -1.9539   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    0.6306    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    1.0220    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.4929    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -1.5167    3.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -0.7068    4.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870    0.7033   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1437    2.4191   -2.9748 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11 27  1  0
  5 28  1  0
 28 29  2  0
 29  2  1  0
 27  8  1  0
 20 14  1  0
 26 22  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 28 52  1  0
 29 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[({2-[2-(4-chlorophenyl)ethyl]-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl}methyl)sulphanyl]aniline	HMDB

Chemical Formula

C₂₂H₂₄ClN₃O₂S

Average Molecular Weight

429.96

Monoisotopic Molecular Weight

429.1277759

IUPAC Name

4-[({2-[2-(4-chlorophenyl)ethyl]-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl}methyl)sulfanyl]aniline

Traditional Name

4-[({2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl}methyl)sulfanyl]aniline

CAS Registry Number

Not Available

SMILES

NC1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1

InChI Identifier

InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2

InChI Key

VYNIUBZKEWJOJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylbutylamines

Direct Parent

Phenylbutylamines

Alternative Parents

Substituents

Phenylbutylamine
Aryl thioether
Aniline or substituted anilines
Thiophenol ether
Ketal
Chlorobenzene
Halobenzene
Alkylarylthioether
Aryl chloride
Aryl halide
N-substituted imidazole
Primary aromatic amine
Meta-dioxolane
Azole
Heteroaromatic compound
Imidazole
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Thioether
Organohalogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organopnictogen compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.79	ALOGPS
logP	4.61	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	6.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	119.18 m³·mol⁻¹	ChemAxon
Polarizability	46.11 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	201.868	30932474
DeepCCS	[M-H]-	199.375	30932474
DeepCCS	[M-2H]-	233.645	30932474
DeepCCS	[M+Na]+	209.214	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.5107 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2129.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	266.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	182.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	159.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	468.3 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	534.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	79.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1221.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	489.3 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	1262.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	378.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	237.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	108.7 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azalanstat	NC1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1	5141.5	Standard polar	33892256
Azalanstat	NC1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1	3436.9	Standard non polar	33892256
Azalanstat	NC1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1	3728.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Azalanstat,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1	3919.3	Semi standard non polar	33892256
Azalanstat,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1	3100.6	Standard non polar	33892256
Azalanstat,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1	4769.5	Standard polar	33892256
Azalanstat,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1)[Si](C)(C)C	3787.2	Semi standard non polar	33892256
Azalanstat,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1)[Si](C)(C)C	3171.5	Standard non polar	33892256
Azalanstat,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1)[Si](C)(C)C	4451.0	Standard polar	33892256
Azalanstat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1	4156.9	Semi standard non polar	33892256
Azalanstat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1	3295.2	Standard non polar	33892256
Azalanstat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1	4787.9	Standard polar	33892256
Azalanstat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1)[Si](C)(C)C(C)(C)C	4244.6	Semi standard non polar	33892256
Azalanstat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1)[Si](C)(C)C(C)(C)C	3441.9	Standard non polar	33892256
Azalanstat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(SCC2COC(CCC3=CC=C(Cl)C=C3)(CN3C=CN=C3)O2)C=C1)[Si](C)(C)C(C)(C)C	4464.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Azalanstat GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9620000000-0eacb031c83eb89b7bbc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azalanstat 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 - Azalanstat 10V, Positive-QTOF	splash10-001i-0000900000-cd3865f8badcf737ffc4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azalanstat 20V, Positive-QTOF	splash10-0059-2913700000-aa0f6e0fe7a15f70d46a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azalanstat 40V, Positive-QTOF	splash10-000i-6900000000-623aa57563f2ae8383af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azalanstat 10V, Negative-QTOF	splash10-004i-0000900000-a5bd8141c24fe41898ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azalanstat 20V, Negative-QTOF	splash10-014i-9110100000-960dedcf3e7b39e6a282	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azalanstat 40V, Negative-QTOF	splash10-014i-9200000000-e509e047982b698291d0	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11654749

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Azalanstat

METLIN ID

Not Available

PubChem Compound

18177392

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Azalanstat (HMDB0248761)

MOL for HMDB0248761 (Azalanstat)

3D MOL for HMDB0248761 (Azalanstat)

3D SDF for HMDB0248761 (Azalanstat)

3D-SDF for HMDB0248761 (Azalanstat)

PDB for HMDB0248761 (Azalanstat)

3D PDB for HMDB0248761 (Azalanstat)

SMILES for HMDB0248761 (Azalanstat)

INCHI for HMDB0248761 (Azalanstat)

Structure for HMDB0248761 (Azalanstat)

3D Structure for HMDB0248761 (Azalanstat)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra