(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
-
- 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 compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.