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

CovInDB Inhibitor

CI002497

Name

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

Molecular Formula

C₂₆H₂₄ClN₇O₂

Molecular Weight

501.17 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H24ClN7O2/c1-33(2)9-4-5-25(35)32-22-12-19-21(13-24(22)36-3)30-15-17(14-28)26(19)31-18-6-7-23(20(27)11-18)34-10-8-29-16-34/h4-8,10-13,15-16H,9H2,1-3H3,(H,30,31)(H,32,35)/b5-4+

InChI Key

OCOAWZRMFFUFOR-SNAWJCMRSA-N

Canonical SMILES

COc1cc2ncc(C#N)c(Nc3ccc(-n4ccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

501.17 g/mol

Computed by RDKit

logP

3.74

Computed by ALOGPS

logS

-4.23

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

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.