(E)-N-[3-[5-Chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI001733
Name
(E)-N-[3-[5-Chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
Molecular Formula
C33H32ClN7O3S
Molecular Weight
642.2 g/mol
Structure
2D structure
IUPAC Name
(E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
InChI
InChI=1S/C33H32ClN7O3S/c1-40-13-15-41(16-14-40)25-9-12-29(30(19-25)43-2)38-33-36-21-28(34)32(39-33)44-26-6-4-5-24(18-26)37-31(42)23(20-35)17-22-7-10-27(45-3)11-8-22/h4-12,17-19,21H,13-16H2,1-3H3,(H,37,42)(H,36,38,39)/b23-17+
InChI Key
GXSDLXKBKLYVBH-HAVVHWLPSA-N
Canonical SMILES
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3ccc(SC)cc3)c2)n1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

642.2 g/mol

Computed by RDKit

logP

5.73

Computed by ALOGPS

logS

-4.96

Computed by ALOGPS

Heavy Atom Count

45

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

115.64 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.