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

CovInDB Inhibitor

CI002468

Name

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

Molecular Formula

C₃₅H₃₂ClN₅O₃

Molecular Weight

605.22 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C35H32ClN5O3/c1-4-43-33-19-30-28(18-31(33)40-34(42)10-7-15-41(2)3)35(26(20-37)21-38-30)39-27-13-14-32(29(36)17-27)44-22-23-11-12-24-8-5-6-9-25(24)16-23/h5-14,16-19,21H,4,15,22H2,1-3H3,(H,38,39)(H,40,42)/b10-7+

InChI Key

ULMZSUGIZVDJDK-JXMROGBWSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc5ccccc5c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

605.22 g/mol

Computed by RDKit

logP

6.37

Computed by ALOGPS

logS

-5.37

Computed by ALOGPS

Heavy Atom Count

44

Computed by RDKit

Ring Count

5

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.