N-[[2-[4-amino-6-(3-chloro-4-fluoro-anilino)pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003156
- Name
- N-[[2-[4-amino-6-(3-chloro-4-fluoro-anilino)pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- Molecular Formula
- C17H14ClFN6O2
- Molecular Weight
- 388.09 g/mol
- Structure
-
- IUPAC Name
- N-[[2-[4-amino-6-(3-chloro-4-fluoro-anilino)pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- InChI
- InChI=1S/C17H14ClFN6O2/c1-2-13(26)21-6-10-7-27-17(25-10)14-15(20)22-8-23-16(14)24-9-3-4-12(19)11(18)5-9/h2-5,7-8H,1,6H2,(H,21,26)(H3,20,22,23,24)
- InChI Key
- KOKWLJWEESNBOB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(F)c(Cl)c2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
388.09 g/mol
Computed by RDKit
- logP
-
2.92
Computed by ALOGPS
- logS
-
-3.53
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
118.96 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 |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.