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

CovInDB Inhibitor

CI002473

Name

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

Molecular Formula

C₃₂H₃₀ClN₅O₃

Molecular Weight

567.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C32H30ClN5O3/c1-2-40-30-18-27-25(17-28(30)37-31(39)10-6-13-38-14-7-15-38)32(23(19-34)20-35-27)36-24-11-12-29(26(33)16-24)41-21-22-8-4-3-5-9-22/h3-6,8-12,16-18,20H,2,7,13-15,21H2,1H3,(H,35,36)(H,37,39)/b10-6+

InChI Key

QWYNDGPXFFALKC-UXBLZVDNSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

567.2 g/mol

Computed by RDKit

logP

5.63

Computed by ALOGPS

logS

-5.09

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

99.51 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.