(E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloro-anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002451

Name

(E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloro-anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₃₂H₂₉ClN₆O₃S

Molecular Weight

612.17 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloro-anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C32H29ClN6O3S/c1-4-41-28-16-25-22(15-26(28)37-30(40)10-7-13-39(2)3)32(20(17-34)18-35-25)36-21-11-12-27(23(33)14-21)42-19-31-38-24-8-5-6-9-29(24)43-31/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,35,36)(H,37,40)/b10-7+

InChI Key

AAAAZQPHATYWOK-JXMROGBWSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4nc5ccccc5s4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

612.17 g/mol

Computed by RDKit

logP

5.85

Computed by ALOGPS

logS

-5.51

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

11

Computed by RDKit

Topological Polar Surface Area

112.4 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.