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

CovInDB Inhibitor

CI002478

Name

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

Molecular Formula

C₃₂H₂₇ClN₆O₃

Molecular Weight

578.18 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C32H27ClN6O3/c1-3-41-30-15-27-25(14-28(30)38-31(40)12-10-24-18-39(2)20-36-24)32(22(16-34)17-35-27)37-23-9-11-29(26(33)13-23)42-19-21-7-5-4-6-8-21/h4-15,17-18,20H,3,19H2,1-2H3,(H,35,37)(H,38,40)/b12-10+

InChI Key

FAEABHLBQFONPS-ZRDIBKRKSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/c1cn(C)cn1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

578.18 g/mol

Computed by RDKit

logP

5.79

Computed by ALOGPS

logS

-5.02

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

114.09 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.