(E)-N-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-anilino]-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002454

Name

(E)-N-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-anilino]-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₂₇H₂₆ClN₇O₂S

Molecular Weight

547.16 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-anilino]-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C27H26ClN7O2S/c1-34(2)10-5-6-25(36)33-22-13-19-21(14-23(22)37-4)31-16-17(15-29)26(19)32-18-7-8-24(20(28)12-18)38-27-30-9-11-35(27)3/h5-9,11-14,16H,10H2,1-4H3,(H,31,32)(H,33,36)/b6-5+

InChI Key

BQZMCLZHBMFQQD-AATRIKPKSA-N

Canonical SMILES

COc1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

547.16 g/mol

Computed by RDKit

logP

4.85

Computed by ALOGPS

logS

-4.28

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

108.1 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.