(E)-N-[4-[3-chloro-4-(5-phenylthiazol-2-yl)sulfanyl-anilino]-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002498

Name

(E)-N-[4-[3-chloro-4-(5-phenylthiazol-2-yl)sulfanyl-anilino]-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₃₂H₂₇ClN₆O₂S₂

Molecular Weight

626.13 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-[3-chloro-4-(5-phenylthiazol-2-yl)sulfanyl-anilino]-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C32H27ClN6O2S2/c1-39(2)13-7-10-30(40)38-26-15-23-25(16-27(26)41-3)35-18-21(17-34)31(23)37-22-11-12-28(24(33)14-22)42-32-36-19-29(43-32)20-8-5-4-6-9-20/h4-12,14-16,18-19H,13H2,1-3H3,(H,35,37)(H,38,40)/b10-7+

InChI Key

BXBBCTASDUZGMZ-JXMROGBWSA-N

Canonical SMILES

COc1cc2ncc(C#N)c(Nc3ccc(Sc4ncc(-c5ccccc5)s4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

626.13 g/mol

Computed by RDKit

logP

6.33

Computed by ALOGPS

logS

-5.55

Computed by ALOGPS

Heavy Atom Count

43

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

103.17 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.