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

CovInDB Inhibitor

CI002513

Name

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

Molecular Formula

C₃₂H₃₂ClN₅O₄

Molecular Weight

585.21 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C32H32ClN5O4/c1-5-41-30-17-26-24(16-27(30)37-31(39)11-8-14-38(2)3)32(22(18-34)19-35-26)36-23-12-13-29(25(33)15-23)42-20-21-9-6-7-10-28(21)40-4/h6-13,15-17,19H,5,14,20H2,1-4H3,(H,35,36)(H,37,39)/b11-8+

InChI Key

YBXSDKSXXVAXIS-DHZHZOJOSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4OC)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

585.21 g/mol

Computed by RDKit

logP

5.48

Computed by ALOGPS

logS

-5.06

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

12

Computed by RDKit

Topological Polar Surface Area

108.74 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.