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

CovInDB Inhibitor

CI002503

Name

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

Molecular Formula

C₃₃H₃₂ClN₅O₃S

Molecular Weight

613.19 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-thiomorpholino-but-2-enamide

InChI

InChI=1S/C33H32ClN5O3S/c1-2-41-31-19-28-26(18-29(31)38-32(40)9-6-12-39-13-15-43-16-14-39)33(24(20-35)21-36-28)37-25-10-11-30(27(34)17-25)42-22-23-7-4-3-5-8-23/h3-11,17-19,21H,2,12-16,22H2,1H3,(H,36,37)(H,38,40)/b9-6+

InChI Key

DVUATEKKQZRNJW-RMKNXTFCSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCSCC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

613.19 g/mol

Computed by RDKit

logP

5.99

Computed by ALOGPS

logS

-5.23

Computed by ALOGPS

Heavy Atom Count

43

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

11

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.