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

CovInDB Inhibitor

CI002496

Name

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

Molecular Formula

C₃₁H₂₉Cl₂N₅O₃

Molecular Weight

589.16 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H29Cl2N5O3/c1-4-40-29-16-26-24(15-27(29)37-30(39)6-5-13-38(2)3)31(21(17-34)18-35-26)36-23-11-12-28(25(33)14-23)41-19-20-7-9-22(32)10-8-20/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,35,36)(H,37,39)/b6-5+

InChI Key

TZPIFYXBGQBABB-AATRIKPKSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(Cl)cc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

589.16 g/mol

Computed by RDKit

logP

6.03

Computed by ALOGPS

logS

-5.18

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

99.51 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.