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

CovInDB Inhibitor

CI002486

Name

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

Molecular Formula

C₃₁H₃₀ClN₅O₃

Molecular Weight

555.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H30ClN5O3/c1-4-39-29-17-26-24(16-27(29)36-30(38)11-8-14-37(2)3)31(22(18-33)19-34-26)35-23-12-13-28(25(32)15-23)40-20-21-9-6-5-7-10-21/h5-13,15-17,19H,4,14,20H2,1-3H3,(H,34,35)(H,36,38)/b11-8+

InChI Key

XOYJBTWSRNRWGI-DHZHZOJOSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

555.2 g/mol

Computed by RDKit

logP

5.44

Computed by ALOGPS

logS

-5.11

Computed by ALOGPS

Heavy Atom Count

40

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

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.