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

CovInDB Inhibitor

CI002445

Name

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

Molecular Formula

C₃₄H₃₅ClN₆O₃

Molecular Weight

610.25 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C34H35ClN6O3/c1-3-43-32-20-29-27(19-30(32)39-33(42)10-7-13-41-16-14-40(2)15-17-41)34(25(21-36)22-37-29)38-26-11-12-31(28(35)18-26)44-23-24-8-5-4-6-9-24/h4-12,18-20,22H,3,13-17,23H2,1-2H3,(H,37,38)(H,39,42)/b10-7+

InChI Key

BMAOWXTVCYAPFY-JXMROGBWSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

610.25 g/mol

Computed by RDKit

logP

5.48

Computed by ALOGPS

logS

-4.97

Computed by ALOGPS

Heavy Atom Count

44

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

102.75 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.