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

CovInDB Inhibitor

CI002493

Name

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

Molecular Formula

C₃₃H₃₄ClN₅O₄

Molecular Weight

599.23 g/mol

Structure

  Warhead   Similar Compounds

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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-[2-methoxyethyl(methyl)amino]but-2-enamide

InChI

InChI=1S/C33H34ClN5O4/c1-4-42-31-19-28-26(18-29(31)38-32(40)11-8-14-39(2)15-16-41-3)33(24(20-35)21-36-28)37-25-12-13-30(27(34)17-25)43-22-23-9-6-5-7-10-23/h5-13,17-19,21H,4,14-16,22H2,1-3H3,(H,36,37)(H,38,40)/b11-8+

InChI Key

LPYSKYXLEUHMAA-DHZHZOJOSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

599.23 g/mol

Computed by RDKit

logP

5.62

Computed by ALOGPS

logS

-5.12

Computed by ALOGPS

Heavy Atom Count

43

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

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.