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

CovInDB Inhibitor

CI002482

Name

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

Molecular Formula

C₃₁H₃₁ClN₆O₂

Molecular Weight

554.22 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H31ClN6O2/c1-4-40-29-17-27-24(16-28(29)37-30(39)11-8-14-38(2)3)31(22(18-33)20-35-27)36-23-12-13-26(25(32)15-23)34-19-21-9-6-5-7-10-21/h5-13,15-17,20,34H,4,14,19H2,1-3H3,(H,35,36)(H,37,39)/b11-8+

InChI Key

FDLNUHGKXIYPDA-DHZHZOJOSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(NCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

554.22 g/mol

Computed by RDKit

logP

5.45

Computed by ALOGPS

logS

-4.92

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

4

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

102.31 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.