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

CovInDB Inhibitor

CI002464

Name

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

Molecular Formula

C₃₀H₃₀ClN₇O₂

Molecular Weight

555.21 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C30H30ClN7O2/c1-38(2)13-7-10-29(39)37-27-15-23-26(16-28(27)40-3)33-18-20(17-32)30(23)36-22-11-12-25(24(31)14-22)35-19-34-21-8-5-4-6-9-21/h4-12,14-16,18,34-35H,13,19H2,1-3H3,(H,33,36)(H,37,39)/b10-7+

InChI Key

ZVJKJOPDVJJONM-JXMROGBWSA-N

Canonical SMILES

COc1cc2ncc(C#N)c(Nc3ccc(NCNc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

555.21 g/mol

Computed by RDKit

logP

4.93

Computed by ALOGPS

logS

-4.69

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

114.34 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.