(E)-N-[4-(4-benzyloxy-3-chloro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-[bis(2-hydroxypropyl)amino]but-2-enamide

CovInDB Inhibitor

CI002509

Name

(E)-N-[4-(4-benzyloxy-3-chloro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-[bis(2-hydroxypropyl)amino]but-2-enamide

Molecular Formula

C₃₅H₃₈ClN₅O₅

Molecular Weight

643.26 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(4-benzyloxy-3-chloro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-[bis(2-hydroxypropyl)amino]but-2-enamide

InChI

InChI=1S/C35H38ClN5O5/c1-4-45-33-17-30-28(16-31(33)40-34(44)11-8-14-41(20-23(2)42)21-24(3)43)35(26(18-37)19-38-30)39-27-12-13-32(29(36)15-27)46-22-25-9-6-5-7-10-25/h5-13,15-17,19,23-24,42-43H,4,14,20-22H2,1-3H3,(H,38,39)(H,40,44)/b11-8+

InChI Key

BCVLPPYKGAHAMX-DHZHZOJOSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(CC(C)O)CC(C)O

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

643.26 g/mol

Computed by RDKit

logP

5.14

Computed by ALOGPS

logS

-4.94

Computed by ALOGPS

Heavy Atom Count

46

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

15

Computed by RDKit

Topological Polar Surface Area

139.97 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.