(E)-N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002319

Name

(E)-N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₂₃H₂₂BrN₅O₂

Molecular Weight

479.1 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C23H22BrN5O2/c1-29(2)9-5-8-22(30)28-20-11-18-19(12-21(20)31-3)26-14-15(13-25)23(18)27-17-7-4-6-16(24)10-17/h4-8,10-12,14H,9H2,1-3H3,(H,26,27)(H,28,30)/b8-5+

InChI Key

SNKBFOKVNBZMBE-VMPITWQZSA-N

Canonical SMILES

COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

479.1 g/mol

Computed by RDKit

logP

4.03

Computed by ALOGPS

logS

-4.73

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

90.28 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.