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

CovInDB Inhibitor

CI002480

Name

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

Molecular Formula

C₃₅H₃₃ClN₆O₂

Molecular Weight

604.24 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C35H33ClN6O2/c1-4-44-33-19-31-28(18-32(33)41-34(43)13-8-16-42(2)3)35(25(20-37)22-39-31)40-26-14-15-30(29(36)17-26)38-21-24-11-7-10-23-9-5-6-12-27(23)24/h5-15,17-19,22,38H,4,16,21H2,1-3H3,(H,39,40)(H,41,43)/b13-8+

InChI Key

IMDOIOFYKKBZEN-MDWZMJQESA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(NCc4cccc5ccccc45)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

604.24 g/mol

Computed by RDKit

logP

6.09

Computed by ALOGPS

logS

-5.13

Computed by ALOGPS

Heavy Atom Count

44

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

11

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.