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

CovInDB Inhibitor

CI002495

Name

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

Molecular Formula

C₃₀H₂₉ClN₆O₂

Molecular Weight

540.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C30H29ClN6O2/c1-37(2)13-7-10-29(38)36-27-15-23-26(16-28(27)39-3)34-19-21(17-32)30(23)35-22-11-12-25(24(31)14-22)33-18-20-8-5-4-6-9-20/h4-12,14-16,19,33H,13,18H2,1-3H3,(H,34,35)(H,36,38)/b10-7+

InChI Key

XGESIFJYTSFXBI-JXMROGBWSA-N

Canonical SMILES

COc1cc2ncc(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

540.2 g/mol

Computed by RDKit

logP

5.2

Computed by ALOGPS

logS

-4.88

Computed by ALOGPS

Heavy Atom Count

39

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

10

Computed by RDKit

Topological Polar Surface Area

102.31 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.