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

CovInDB Inhibitor

CI002333

Name

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

Molecular Formula

C₂₆H₂₆BrN₅O₃

Molecular Weight

535.12 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H26BrN5O3/c1-2-35-24-15-22-21(14-23(24)31-25(33)7-4-8-32-9-11-34-12-10-32)26(18(16-28)17-29-22)30-20-6-3-5-19(27)13-20/h3-7,13-15,17H,2,8-12H2,1H3,(H,29,30)(H,31,33)/b7-4+

InChI Key

NASQXHHMCASBFI-QPJJXVBHSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN1CCOCC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

535.12 g/mol

Computed by RDKit

logP

4.37

Computed by ALOGPS

logS

-4.82

Computed by ALOGPS

Heavy Atom Count

35

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

8

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.