N-[[2-[4-amino-6-(3-chloro-4-phenoxy-anilino)pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003145
- Name
- N-[[2-[4-amino-6-(3-chloro-4-phenoxy-anilino)pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- Molecular Formula
- C23H19ClN6O3
- Molecular Weight
- 462.12 g/mol
- Structure
-
- IUPAC Name
- N-[[2-[4-amino-6-(3-chloro-4-phenoxy-anilino)pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- InChI
- InChI=1S/C23H19ClN6O3/c1-2-19(31)26-11-15-12-32-23(30-15)20-21(25)27-13-28-22(20)29-14-8-9-18(17(24)10-14)33-16-6-4-3-5-7-16/h2-10,12-13H,1,11H2,(H,26,31)(H3,25,27,28,29)
- InChI Key
- LDWZMBYMXRSWTO-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccccc3)c(Cl)c2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
462.12 g/mol
Computed by RDKit
- logP
-
4.11
Computed by ALOGPS
- logS
-
-4
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
128.19 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.