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

CovInDB Inhibitor

CI002466

Name

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

Molecular Formula

C₃₀H₂₈ClN₅O₃

Molecular Weight

541.19 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C30H28ClN5O3/c1-4-38-28-17-25-23(16-26(28)35-29(37)11-8-14-36(2)3)30(20(18-32)19-33-25)34-21-12-13-27(24(31)15-21)39-22-9-6-5-7-10-22/h5-13,15-17,19H,4,14H2,1-3H3,(H,33,34)(H,35,37)/b11-8+

InChI Key

UASPTJWQFPYJIQ-DHZHZOJOSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

541.19 g/mol

Computed by RDKit

logP

5.35

Computed by ALOGPS

logS

-5.03

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

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.