N-[[2-[4-amino-6-[3-chloro-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003144
- Name
- N-[[2-[4-amino-6-[3-chloro-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- Molecular Formula
- C22H18ClF3N8O3
- Molecular Weight
- 534.11 g/mol
- Structure
-
- IUPAC Name
- N-[[2-[4-amino-6-[3-chloro-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- InChI
- InChI=1S/C22H18ClF3N8O3/c1-3-16(35)28-8-12-9-36-21(32-12)18-19(27)29-10-30-20(18)31-11-4-5-14(13(23)6-11)37-17-7-15(22(24,25)26)33-34(17)2/h3-7,9-10H,1,8H2,2H3,(H,28,35)(H3,27,29,30,31)
- InChI Key
- ZRZKVZZVULTROL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3cc(C(F)(F)F)nn3C)c(Cl)c2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
534.11 g/mol
Computed by RDKit
- logP
-
4.13
Computed by ALOGPS
- logS
-
-4.04
Computed by ALOGPS
- Heavy Atom Count
-
37
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.