N-[[2-[4-amino-6-[3-chloro-4-(2-pyridyloxy)anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003152
- Name
- N-[[2-[4-amino-6-[3-chloro-4-(2-pyridyloxy)anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- Molecular Formula
- C22H18ClN7O3
- Molecular Weight
- 463.12 g/mol
- Structure
-
- IUPAC Name
- N-[[2-[4-amino-6-[3-chloro-4-(2-pyridyloxy)anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- InChI
- InChI=1S/C22H18ClN7O3/c1-2-17(31)26-10-14-11-32-22(30-14)19-20(24)27-12-28-21(19)29-13-6-7-16(15(23)9-13)33-18-5-3-4-8-25-18/h2-9,11-12H,1,10H2,(H,26,31)(H3,24,27,28,29)
- InChI Key
- JUCAFLZRGZUPTL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccccn3)c(Cl)c2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
463.12 g/mol
Computed by RDKit
- logP
-
3.4
Computed by ALOGPS
- logS
-
-3.78
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
141.08 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.