(4-fluorophenyl) 3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-5-chloro-pyrimidin-4-yl]amino]benzoate
Inhibitor information
- CovInDB Inhibitor
- CI007211
- Name
- (4-fluorophenyl) 3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-5-chloro-pyrimidin-4-yl]amino]benzoate
- Molecular Formula
- C30H28ClFN6O4
- Molecular Weight
- 590.1844593 g/mol
- Structure
-
- IUPAC Name
- (4-fluorophenyl) 3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-5-chloro-pyrimidin-4-yl]amino]benzoate
- InChI
- InChI=1S/C30H28ClFN6O4/c1-19(39)37-12-14-38(15-13-37)23-8-11-26(27(17-23)41-2)35-30-33-18-25(31)28(36-30)34-22-5-3-4-20(16-22)29(40)42-24-9-6-21(32)7-10-24/h3-11,16-18H,12-15H2,1-2H3,(H2,33,34,35,36)
- InChI Key
- NGKWAEIDLVDZDY-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(C(=O)Oc3ccc(F)cc3)c2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
590.1844593 g/mol
Computed by RDKit
- logP
-
5.68
Computed by ALOGPS
- logS
-
-4.73
Computed by ALOGPS
- Heavy Atom Count
-
42
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
108.92 Å2
Computed by RDKit
3D Structure
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.