(E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002450

Name

(E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₂₉H₃₀ClN₇O₃

Molecular Weight

559.21 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C29H30ClN7O3/c1-5-39-26-15-23-21(14-24(26)35-28(38)7-6-11-36(2)3)29(19(16-31)17-33-23)34-20-8-9-25(22(30)13-20)40-18-27-32-10-12-37(27)4/h6-10,12-15,17H,5,11,18H2,1-4H3,(H,33,34)(H,35,38)/b7-6+

InChI Key

OZHWQXHMFVYGIW-VOTSOKGWSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4nccn4C)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

559.21 g/mol

Computed by RDKit

logP

4.54

Computed by ALOGPS

logS

-4.39

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

117.33 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.