(E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002519

Name

(E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₂₈H₂₈ClN₇O₂

Molecular Weight

529.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-[3-chloro-4-(imidazol-1-ylmethyl)anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C28H28ClN7O2/c1-4-38-26-14-24-22(13-25(26)34-27(37)6-5-10-35(2)3)28(20(15-30)16-32-24)33-21-8-7-19(23(29)12-21)17-36-11-9-31-18-36/h5-9,11-14,16,18H,4,10,17H2,1-3H3,(H,32,33)(H,34,37)/b6-5+

InChI Key

QDRWCBFRDFJYSO-AATRIKPKSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(Cn4ccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

529.2 g/mol

Computed by RDKit

logP

4.29

Computed by ALOGPS

logS

-4.37

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

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.