N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxy-anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003143
- Name
- N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxy-anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- Molecular Formula
- C21H19ClN8O3
- Molecular Weight
- 466.13 g/mol
- Structure
-
- IUPAC Name
- N-[[2-[4-amino-6-[3-chloro-4-(2-methylpyrazol-3-yl)oxy-anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- InChI
- InChI=1S/C21H19ClN8O3/c1-3-16(31)24-9-13-10-32-21(29-13)18-19(23)25-11-26-20(18)28-12-4-5-15(14(22)8-12)33-17-6-7-27-30(17)2/h3-8,10-11H,1,9H2,2H3,(H,24,31)(H3,23,25,26,28)
- InChI Key
- ONZOMVRABLUYHJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccnn3C)c(Cl)c2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
466.13 g/mol
Computed by RDKit
- logP
-
3.02
Computed by ALOGPS
- logS
-
-3.45
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
146.01 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.