(E)-N-[4-[(1-benzylindazol-5-yl)amino]-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002508

Name

(E)-N-[4-[(1-benzylindazol-5-yl)amino]-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₃₁H₂₉N₇O₂

Molecular Weight

531.24 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-[(1-benzylindazol-5-yl)amino]-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C31H29N7O2/c1-37(2)13-7-10-30(39)36-27-15-25-26(16-29(27)40-3)33-18-23(17-32)31(25)35-24-11-12-28-22(14-24)19-34-38(28)20-21-8-5-4-6-9-21/h4-12,14-16,18-19H,13,20H2,1-3H3,(H,33,35)(H,36,39)/b10-7+

InChI Key

WOAVUZPOSJDYLY-JXMROGBWSA-N

Canonical SMILES

COc1cc2ncc(C#N)c(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

531.24 g/mol

Computed by RDKit

logP

4.56

Computed by ALOGPS

logS

-4.48

Computed by ALOGPS

Heavy Atom Count

40

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

9

Computed by RDKit

Topological Polar Surface Area

108.1 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.