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

CovInDB Inhibitor

CI002448

Name

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

Molecular Formula

C₂₉H₃₄ClN₅O₃

Molecular Weight

535.24 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C29H34ClN5O3/c1-5-7-8-14-38-26-12-11-21(15-23(26)30)33-29-20(18-31)19-32-24-17-27(37-6-2)25(16-22(24)29)34-28(36)10-9-13-35(3)4/h9-12,15-17,19H,5-8,13-14H2,1-4H3,(H,32,33)(H,34,36)/b10-9+

InChI Key

GDOJCYYTUJELBC-MDZDMXLPSA-N

Canonical SMILES

CCCCCOc1ccc(Nc2c(C#N)cnc3cc(OCC)c(NC(=O)/C=C/CN(C)C)cc23)cc1Cl

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

535.24 g/mol

Computed by RDKit

logP

5.41

Computed by ALOGPS

logS

-4.98

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

13

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.