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

CovInDB Inhibitor

CI002514

Name

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

Molecular Formula

C₃₈H₃₆ClN₅O₄

Molecular Weight

661.25 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C38H36ClN5O4/c1-4-46-36-21-33-31(20-34(36)43-37(45)11-8-18-44(2)3)38(28(22-40)23-41-33)42-29-14-17-35(32(39)19-29)48-25-27-12-15-30(16-13-27)47-24-26-9-6-5-7-10-26/h5-17,19-21,23H,4,18,24-25H2,1-3H3,(H,41,42)(H,43,45)/b11-8+

InChI Key

KTFFJRYMJYJAJY-DHZHZOJOSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(OCc5ccccc5)cc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

661.25 g/mol

Computed by RDKit

logP

6.6

Computed by ALOGPS

logS

-5.51

Computed by ALOGPS

Heavy Atom Count

48

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

14

Computed by RDKit

Topological Polar Surface Area

108.74 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.