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

CovInDB Inhibitor

CI002491

Name

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

Molecular Formula

C₃₅H₃₈ClN₅O₃

Molecular Weight

611.27 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C35H38ClN5O3/c1-6-43-33-19-30-28(18-31(33)40-34(42)13-10-16-41(23(2)3)24(4)5)35(26(20-37)21-38-30)39-27-14-15-32(29(36)17-27)44-22-25-11-8-7-9-12-25/h7-15,17-19,21,23-24H,6,16,22H2,1-5H3,(H,38,39)(H,40,42)/b13-10+

InChI Key

YJDWLSMDQCVYOQ-JLHYYAGUSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C(C)C)C(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

611.27 g/mol

Computed by RDKit

logP

6.56

Computed by ALOGPS

logS

-5.36

Computed by ALOGPS

Heavy Atom Count

44

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

13

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.