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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:47:12 UTC

Update Date

2021-09-26 23:05:34 UTC

HMDB ID

HMDB0252755

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ziritaxestat

Description

2-[(2-ethyl-6-{4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl}-8-methylimidazo[1,2-a]pyridin-3-yl)(methyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile belongs to the class of organic compounds known as 6-piperazinylimidazo[1,2-a]pyridines. These are aromatic heteropolycyclic compounds containing a piperidine ring that is N-linked to the 5-position of an imidazo[1,2-a]pyridine ring system. Based on a literature review very few articles have been published on 2-[(2-ethyl-6-{4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl}-8-methylimidazo[1,2-a]pyridin-3-yl)(methyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ziritaxestat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ziritaxestat 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


  Mrv1652309112112472D          

 42 47  0  0  0  0            999 V2000
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6495    1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4360    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640    2.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9788    2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2563    1.2810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    2.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3237    5.8686    0.0000 F   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  5 10  1  0  0  0  0
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  3 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
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  4 27  1  0  0  0  0
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 34 35  3  0  0  0  0
 31 36  1  0  0  0  0
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 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END

HMDB0252755
     RDKit          3D
Ziritaxestat
 75 80  0  0  0  0  0  0  0  0999 V2000
   -4.0381    3.5254   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    2.0503   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    1.6477   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.5317   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    1.8457    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    2.3011    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    3.7553    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    1.3765    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    0.0157    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -0.9003    0.8202 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -2.2107    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -2.4851   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -2.3393    0.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200   -1.4377   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -1.3950    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917   -2.1024    1.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945   -0.4924   -0.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4458   -1.9981    1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -0.6880    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1066    0.4127   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2414   -1.9309   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -1.0293    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0234   -1.0741    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2891    0.2039   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9920   -2.0550    2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0908    1.6782   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7296   -2.7774    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 72  1  0
 34 73  1  0
 37 74  1  0
 38 75  1  0
M  END


  Mrv1652309112112472D          

 42 47  0  0  0  0            999 V2000
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    2.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    1.2810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    2.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    2.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    3.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    3.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    4.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    5.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    4.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    3.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    5.8686    0.0000 F   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  3  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252755

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(N(C)C2=NC(=C(S2)C#N)C2=CC=C(F)C=C2)N2C=C(C=C(C)C2=N1)N1CCN(CC(=O)N2CC(O)C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3

> <INCHI_KEY>
REQQVBGILUTQNN-UHFFFAOYSA-N

> <FORMULA>
C30H33FN8O2S

> <MOLECULAR_WEIGHT>
588.71

> <EXACT_MASS>
588.243121672

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
64.02942638609562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-ethyl-6-{4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl}-8-methylimidazo[1,2-a]pyridin-3-yl)(methyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.6368220753333356

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.755713180340322

> <JCHEM_PKA_STRONGEST_BASIC>
8.110826704291835

> <JCHEM_POLAR_SURFACE_AREA>
104.24000000000001

> <JCHEM_REFRACTIVITY>
160.17259999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-ethyl-6-{4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl}-8-methylimidazo[1,2-a]pyridin-3-yl)(methyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252755
     RDKit          3D
Ziritaxestat
 75 80  0  0  0  0  0  0  0  0999 V2000
   -4.0381    3.5254   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    2.0503   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    1.6477   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.5317   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    1.8457    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    2.3011    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    3.7553    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    1.3765    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    0.0157    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -0.9003    0.8202 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -2.2107    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -2.4851   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -2.3393    0.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200   -1.4377   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -1.3950    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917   -2.1024    1.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945   -0.4924   -0.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2284    0.5391   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771    1.2048   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    1.9782    0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153   -0.2490    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -1.9981    1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -0.6880    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -0.3776    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    0.5347    0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066    0.4127   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.8280   -0.4600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -1.9309   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -1.0293    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -0.6926   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2803   -0.9710    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6728   -0.5627    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7117   -1.4505    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0234   -1.0741    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2891    0.2039   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5466    0.6561   -0.6705 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2547    1.1199   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9633    0.7231   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -1.6335    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9920   -2.0550    2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7371   -2.3699    3.5784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357   -1.8107    1.7059 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    3.7038   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    3.8443   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317    4.1562   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593    1.5087   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    1.9864    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    4.2559    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    3.9295    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753    4.1185   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    1.7358    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -2.1035   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729   -3.0108    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -3.5257   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -1.7470   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -0.3930   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362   -1.6585   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586    1.1893   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    0.1425   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    1.6782   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763    1.8917    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152   -0.7039   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823   -0.3417    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -2.7774    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -2.0092    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118   -0.5347    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    0.1693    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -1.4032    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -1.6359   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -2.3709   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -2.7495   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5892   -2.4782    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8582   -1.7601    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4190    2.1410   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    1.4139   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  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  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 13 22  1  0
 22 23  1  0
  9 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 31 39  2  0
 39 40  1  0
 40 41  3  0
 39 42  1  0
 26  3  2  0
 42 29  1  0
 25  5  1  0
 38 32  1  0
 23 10  1  0
 21 17  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 14 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 33 72  1  0
 34 73  1  0
 37 74  1  0
 38 75  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      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.590  -0.533   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.591   0.237   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.925   2.547   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      10.259   1.777   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.592   2.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.926   1.777   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.926   0.237   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      14.260   2.547   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      14.658   4.035   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.146   3.636   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.747   2.149   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.479   4.406   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       1.650   1.408   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.360   4.058   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.694   4.828   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.838   3.798   0.000  0.00  0.00           C+0
HETATM   33  S   UNK     0       4.212   2.391   0.000  0.00  0.00           S+0
HETATM   34  C   UNK     0       6.344   4.118   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       7.851   4.438   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.855   6.360   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.609   7.265   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.770   8.797   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.177   9.423   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.422   8.518   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.262   6.986   0.000  0.00  0.00           C+0
HETATM   42  F   UNK     0       4.338  10.955   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10    3                                                       
CONECT   12    9                                                            
CONECT   13    7   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   22                                                       
CONECT   26   24                                                            
CONECT   27    4   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   29                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0252755
HETATM    1  C1  UNL     1      -4.038   3.525  -1.101  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.054   2.050  -0.688  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.688   1.648  -0.344  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.693   2.532  -0.040  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.582   1.846   0.202  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.678   2.301   0.555  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.911   3.755   0.697  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.678   1.377   0.760  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.448   0.016   0.619  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.489  -0.900   0.820  1.00  0.00           N  
HETATM   11  C9  UNL     1       2.412  -2.211   0.159  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.730  -2.485  -0.543  1.00  0.00           C  
HETATM   13  N3  UNL     1       4.882  -2.339   0.290  1.00  0.00           N  
HETATM   14  C11 UNL     1       5.820  -1.438  -0.287  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.133  -1.395   0.343  1.00  0.00           C  
HETATM   16  O1  UNL     1       7.492  -2.102   1.316  1.00  0.00           O  
HETATM   17  N4  UNL     1       8.094  -0.492  -0.167  1.00  0.00           N  
HETATM   18  C13 UNL     1       8.228   0.539  -1.179  1.00  0.00           C  
HETATM   19  C14 UNL     1       9.277   1.205  -0.267  1.00  0.00           C  
HETATM   20  O2  UNL     1       8.741   1.978   0.754  1.00  0.00           O  
HETATM   21  C15 UNL     1       9.515  -0.249   0.136  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.446  -1.998   1.611  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.651  -0.688   1.634  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.172  -0.378   0.266  1.00  0.00           C  
HETATM   25  N5  UNL     1      -0.786   0.535   0.073  1.00  0.00           N  
HETATM   26  C19 UNL     1      -2.107   0.413  -0.268  1.00  0.00           C  
HETATM   27  N6  UNL     1      -2.771  -0.828  -0.460  1.00  0.00           N  
HETATM   28  C20 UNL     1      -2.241  -1.931  -1.217  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.049  -1.029   0.182  1.00  0.00           C  
HETATM   30  N7  UNL     1      -5.271  -0.693  -0.168  1.00  0.00           N  
HETATM   31  C22 UNL     1      -6.280  -0.971   0.584  1.00  0.00           C  
HETATM   32  C23 UNL     1      -7.673  -0.563   0.236  1.00  0.00           C  
HETATM   33  C24 UNL     1      -8.712  -1.451   0.333  1.00  0.00           C  
HETATM   34  C25 UNL     1     -10.023  -1.074   0.035  1.00  0.00           C  
HETATM   35  C26 UNL     1     -10.289   0.204  -0.361  1.00  0.00           C  
HETATM   36  F1  UNL     1     -11.547   0.656  -0.670  1.00  0.00           F  
HETATM   37  C27 UNL     1      -9.255   1.120  -0.469  1.00  0.00           C  
HETATM   38  C28 UNL     1      -7.963   0.723  -0.169  1.00  0.00           C  
HETATM   39  C29 UNL     1      -6.031  -1.633   1.763  1.00  0.00           C  
HETATM   40  C30 UNL     1      -6.992  -2.055   2.776  1.00  0.00           C  
HETATM   41  N8  UNL     1      -7.737  -2.370   3.578  1.00  0.00           N  
HETATM   42  S1  UNL     1      -4.336  -1.811   1.706  1.00  0.00           S  
HETATM   43  H1  UNL     1      -4.583   3.704  -2.032  1.00  0.00           H  
HETATM   44  H2  UNL     1      -2.976   3.844  -1.223  1.00  0.00           H  
HETATM   45  H3  UNL     1      -4.432   4.156  -0.273  1.00  0.00           H  
HETATM   46  H4  UNL     1      -4.459   1.509  -1.573  1.00  0.00           H  
HETATM   47  H5  UNL     1      -4.783   1.986   0.129  1.00  0.00           H  
HETATM   48  H6  UNL     1      -0.044   4.256   0.974  1.00  0.00           H  
HETATM   49  H7  UNL     1       1.651   3.929   1.493  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.275   4.119  -0.289  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.665   1.736   1.035  1.00  0.00           H  
HETATM   52  H10 UNL     1       1.664  -2.104  -0.652  1.00  0.00           H  
HETATM   53  H11 UNL     1       2.073  -3.011   0.818  1.00  0.00           H  
HETATM   54  H12 UNL     1       3.698  -3.526  -0.905  1.00  0.00           H  
HETATM   55  H13 UNL     1       3.804  -1.747  -1.389  1.00  0.00           H  
HETATM   56  H14 UNL     1       5.409  -0.393  -0.250  1.00  0.00           H  
HETATM   57  H15 UNL     1       5.936  -1.658  -1.364  1.00  0.00           H  
HETATM   58  H16 UNL     1       7.359   1.189  -1.307  1.00  0.00           H  
HETATM   59  H17 UNL     1       8.732   0.143  -2.073  1.00  0.00           H  
HETATM   60  H18 UNL     1      10.091   1.678  -0.820  1.00  0.00           H  
HETATM   61  H19 UNL     1       9.276   1.892   1.586  1.00  0.00           H  
HETATM   62  H20 UNL     1      10.215  -0.704  -0.595  1.00  0.00           H  
HETATM   63  H21 UNL     1       9.782  -0.342   1.189  1.00  0.00           H  
HETATM   64  H22 UNL     1       3.730  -2.777   1.938  1.00  0.00           H  
HETATM   65  H23 UNL     1       5.240  -2.009   2.385  1.00  0.00           H  
HETATM   66  H24 UNL     1       3.312  -0.535   2.690  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.231   0.169   1.293  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.062  -1.403   0.149  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.444  -1.636  -1.938  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.108  -2.371  -1.786  1.00  0.00           H  
HETATM   71  H29 UNL     1      -1.920  -2.750  -0.532  1.00  0.00           H  
HETATM   72  H30 UNL     1      -8.589  -2.478   0.637  1.00  0.00           H  
HETATM   73  H31 UNL     1     -10.858  -1.760   0.107  1.00  0.00           H  
HETATM   74  H32 UNL     1      -9.419   2.141  -0.780  1.00  0.00           H  
HETATM   75  H33 UNL     1      -7.146   1.414  -0.243  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   26   26
CONECT    4    5    5
CONECT    5    6   25
CONECT    6    7    8    8
CONECT    7   48   49   50
CONECT    8    9   51
CONECT    9   10   24   24
CONECT   10   11   23
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   22
CONECT   14   15   56   57
CONECT   15   16   16   17
CONECT   17   18   21
CONECT   18   19   58   59
CONECT   19   20   21   60
CONECT   20   61
CONECT   21   62   63
CONECT   22   23   64   65
CONECT   23   66   67
CONECT   24   25   68
CONECT   25   26
CONECT   26   27
CONECT   27   28   29
CONECT   28   69   70   71
CONECT   29   30   30   42
CONECT   30   31
CONECT   31   32   39   39
CONECT   32   33   33   38
CONECT   33   34   72
CONECT   34   35   35   73
CONECT   35   36   37
CONECT   37   38   38   74
CONECT   38   75
CONECT   39   40   42
CONECT   40   41   41   41
END

HMDB0252755
     RDKit          3D
Ziritaxestat
 75 80  0  0  0  0  0  0  0  0999 V2000
   -4.0381    3.5254   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    2.0503   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    1.6477   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.5317   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    1.8457    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    2.3011    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    3.7553    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    1.3765    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    0.0157    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -0.9003    0.8202 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -2.2107    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -2.4851   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -2.3393    0.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200   -1.4377   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -1.3950    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917   -2.1024    1.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945   -0.4924   -0.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2284    0.5391   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771    1.2048   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    1.9782    0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153   -0.2490    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -1.9981    1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -0.6880    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -0.3776    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    0.5347    0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066    0.4127   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.8280   -0.4600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -1.9309   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -1.0293    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -0.6926   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2803   -0.9710    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6728   -0.5627    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7117   -1.4505    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0234   -1.0741    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2891    0.2039   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5466    0.6561   -0.6705 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2547    1.1199   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9633    0.7231   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -1.6335    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9920   -2.0550    2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7371   -2.3699    3.5784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357   -1.8107    1.7059 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    3.7038   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    3.8443   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317    4.1562   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593    1.5087   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    1.9864    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    4.2559    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    3.9295    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753    4.1185   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    1.7358    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -2.1035   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729   -3.0108    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -3.5257   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -1.7470   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -0.3930   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362   -1.6585   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586    1.1893   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    0.1425   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    1.6782   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763    1.8917    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152   -0.7039   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823   -0.3417    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -2.7774    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -2.0092    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118   -0.5347    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    0.1693    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -1.4032    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -1.6359   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -2.3709   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -2.7495   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5892   -2.4782    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8582   -1.7601    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4190    2.1410   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    1.4139   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  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  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 13 22  1  0
 22 23  1  0
  9 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 31 39  2  0
 39 40  1  0
 40 41  3  0
 39 42  1  0
 26  3  2  0
 42 29  1  0
 25  5  1  0
 38 32  1  0
 23 10  1  0
 21 17  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 14 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 33 72  1  0
 34 73  1  0
 37 74  1  0
 38 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-((2-Ethyl-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)-8-methylimidazo(1,2-a)pyridin-3-yl)methylamino)-4-(4-fluorophenyl)thiazole-5-carbonitrile	MeSH

Chemical Formula

C₃₀H₃₃FN₈O₂S

Average Molecular Weight

588.71

Monoisotopic Molecular Weight

588.243121672

IUPAC Name

2-[(2-ethyl-6-{4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl}-8-methylimidazo[1,2-a]pyridin-3-yl)(methyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

Traditional Name

2-[(2-ethyl-6-{4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl}-8-methylimidazo[1,2-a]pyridin-3-yl)(methyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

CAS Registry Number

Not Available

SMILES

CCC1=C(N(C)C2=NC(=C(S2)C#N)C2=CC=C(F)C=C2)N2C=C(C=C(C)C2=N1)N1CCN(CC(=O)N2CC(O)C2)CC1

InChI Identifier

InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3

InChI Key

REQQVBGILUTQNN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-piperazinylimidazo[1,2-a]pyridines. These are aromatic heteropolycyclic compounds containing a piperidine ring that is N-linked to the 5-position of an imidazo[1,2-a]pyridine ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

6-piperazinylimidazo[1,2-a]pyridines

Alternative Parents

Substituents

6-piperazinylimidazo[1,2-a]pyridine
Alkyldiarylamine
N-arylpiperazine
Alpha-amino acid or derivatives
N-piperazineacetamide
Imidazo[1,2-a]pyridine
Imidazopyridine
2,4,5-trisubstituted 1,3-thiazole
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aminopyridine
Fluorobenzene
Methylpyridine
Halobenzene
N-alkylpiperazine
Aminoimidazole
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
N-substituted imidazole
Pyridine
1,3-thiazol-2-amine
Benzenoid
Thiazole
Tertiary carboxylic acid amide
Azole
Imidazole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azetidine
Carboxamide group
Amino acid or derivatives
Carbonitrile
Carboxylic acid derivative
Azacycle
Nitrile
Organic oxide
Amine
Organofluoride
Organonitrogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organohalogen compound
Carbonyl group
Cyanide
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: 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	4.1	ALOGPS
logP	3.64	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.76	ChemAxon
pKa (Strongest Basic)	8.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	104.24 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	160.17 m³·mol⁻¹	ChemAxon
Polarizability	64.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	229.29	30932474
DeepCCS	[M-H]-	227.39	30932474
DeepCCS	[M-2H]-	260.632	30932474
DeepCCS	[M+Na]+	235.031	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ziritaxestat	CCC1=C(N(C)C2=NC(=C(S2)C#N)C2=CC=C(F)C=C2)N2C=C(C=C(C)C2=N1)N1CCN(CC(=O)N2CC(O)C2)CC1	4719.7	Standard polar	33892256
Ziritaxestat	CCC1=C(N(C)C2=NC(=C(S2)C#N)C2=CC=C(F)C=C2)N2C=C(C=C(C)C2=N1)N1CCN(CC(=O)N2CC(O)C2)CC1	4658.6	Standard non polar	33892256
Ziritaxestat	CCC1=C(N(C)C2=NC(=C(S2)C#N)C2=CC=C(F)C=C2)N2C=C(C=C(C)C2=N1)N1CCN(CC(=O)N2CC(O)C2)CC1	5265.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ziritaxestat GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ziritaxestat GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Ziritaxestat 10V, Positive-QTOF	splash10-000i-0000090000-ec81ac4623a445911e98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ziritaxestat 20V, Positive-QTOF	splash10-000i-1001090000-16b36e15c29a65344223	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ziritaxestat 40V, Positive-QTOF	splash10-0abj-9312240000-0ea2ec2ced1abf7dbf6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ziritaxestat 10V, Negative-QTOF	splash10-000i-0010090000-8b1a0a90a4f1ca3d2d57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ziritaxestat 20V, Negative-QTOF	splash10-0f79-0030190000-b9838d8f457fdccce8e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ziritaxestat 40V, Negative-QTOF	splash10-0gb9-5962850000-f2561cb8dc035f0a9a56	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

58828502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90420193

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 Ziritaxestat (HMDB0252755)

MOL for HMDB0252755 (Ziritaxestat)

3D MOL for HMDB0252755 (Ziritaxestat)

3D SDF for HMDB0252755 (Ziritaxestat)

3D-SDF for HMDB0252755 (Ziritaxestat)

PDB for HMDB0252755 (Ziritaxestat)

3D PDB for HMDB0252755 (Ziritaxestat)

SMILES for HMDB0252755 (Ziritaxestat)

INCHI for HMDB0252755 (Ziritaxestat)

Structure for HMDB0252755 (Ziritaxestat)

3D Structure for HMDB0252755 (Ziritaxestat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra