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

CovInDB Inhibitor

CI002516

Name

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

InChI

InChI=1S/C32H27ClN6O3/c1-2-41-30-15-27-25(14-28(30)39-31(40)10-6-9-24-18-35-20-37-24)32(22(16-34)17-36-27)38-23-11-12-29(26(33)13-23)42-19-21-7-4-3-5-8-21/h3-8,10-15,17-18,20H,2,9,19H2,1H3,(H,35,37)(H,36,38)(H,39,40)/b10-6+

InChI Key

QIHBCJUYVFGGLJ-UXBLZVDNSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/Cc1c[nH]cn1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

578.18 g/mol

Computed by RDKit

logP

5.95

Computed by ALOGPS

logS

-5.13

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

124.95 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.