N-[[2-[4-amino-6-[3-chloro-4-(3-fluorophenoxy)anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003150
- Name
- N-[[2-[4-amino-6-[3-chloro-4-(3-fluorophenoxy)anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- Molecular Formula
- C23H18ClFN6O3
- Molecular Weight
- 480.11 g/mol
- Structure
-
- IUPAC Name
- N-[[2-[4-amino-6-[3-chloro-4-(3-fluorophenoxy)anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- InChI
- InChI=1S/C23H18ClFN6O3/c1-2-19(32)27-10-15-11-33-23(31-15)20-21(26)28-12-29-22(20)30-14-6-7-18(17(24)9-14)34-16-5-3-4-13(25)8-16/h2-9,11-12H,1,10H2,(H,27,32)(H3,26,28,29,30)
- InChI Key
- CKQCOTRLYJGUDA-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3cccc(F)c3)c(Cl)c2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
480.11 g/mol
Computed by RDKit
- logP
-
4.2
Computed by ALOGPS
- logS
-
-3.96
Computed by ALOGPS
- Heavy Atom Count
-
34
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 |
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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.