(E)-N-[4-(3-chloro-4-thiazol-2-ylsulfanyl-anilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002512

Name

(E)-N-[4-(3-chloro-4-thiazol-2-ylsulfanyl-anilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₂₆H₂₃ClN₆O₂S₂

Molecular Weight

550.1 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(3-chloro-4-thiazol-2-ylsulfanyl-anilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C26H23ClN6O2S2/c1-33(2)9-4-5-24(34)32-21-12-18-20(13-22(21)35-3)30-15-16(14-28)25(18)31-17-6-7-23(19(27)11-17)37-26-29-8-10-36-26/h4-8,10-13,15H,9H2,1-3H3,(H,30,31)(H,32,34)/b5-4+

InChI Key

VAEBOYGSUMEZLQ-SNAWJCMRSA-N

Canonical SMILES

COc1cc2ncc(C#N)c(Nc3ccc(Sc4nccs4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

550.1 g/mol

Computed by RDKit

logP

5.12

Computed by ALOGPS

logS

-5.11

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

103.17 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.