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

CovInDB Inhibitor

CI002490

Name

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

Molecular Formula

C₃₂H₃₂ClN₅O₃

Molecular Weight

569.22 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C32H32ClN5O3/c1-4-40-30-19-27-25(18-28(30)37-31(39)11-8-15-38(2)3)32(23(20-34)21-35-27)36-24-12-13-29(26(33)17-24)41-16-14-22-9-6-5-7-10-22/h5-13,17-19,21H,4,14-16H2,1-3H3,(H,35,36)(H,37,39)/b11-8+

InChI Key

GLSOBAXGEXVXAA-DHZHZOJOSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

569.22 g/mol

Computed by RDKit

logP

5.69

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

12

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.