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

CovInDB Inhibitor

CI002510

Name

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

Molecular Formula

C₂₉H₂₇ClN₆O₃

Molecular Weight

542.18 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C29H27ClN6O3/c1-4-38-27-16-24-22(15-25(27)35-28(37)6-5-13-36(2)3)29(19(17-31)18-33-24)34-20-7-8-26(23(30)14-20)39-21-9-11-32-12-10-21/h5-12,14-16,18H,4,13H2,1-3H3,(H,33,34)(H,35,37)/b6-5+

InChI Key

HLVUTYRQJVXXMA-AATRIKPKSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccncc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

542.18 g/mol

Computed by RDKit

logP

4.6

Computed by ALOGPS

logS

-4.9

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

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.