N-[[5-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]pyrimidin-5-yl]isoxazol-3-yl]methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003137
- Name
- N-[[5-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]pyrimidin-5-yl]isoxazol-3-yl]methyl]prop-2-enamide
- Molecular Formula
- C23H19ClN6O3
- Molecular Weight
- 462.12 g/mol
- Structure
-
- IUPAC Name
- N-[[5-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]pyrimidin-5-yl]isoxazol-3-yl]methyl]prop-2-enamide
- InChI
- InChI=1S/C23H19ClN6O3/c1-2-22(31)27-11-17-10-21(33-30-17)18-12-25-14-28-23(18)29-15-6-7-20(19(24)9-15)32-13-16-5-3-4-8-26-16/h2-10,12,14H,1,11,13H2,(H,27,31)(H,25,28,29)
- InChI Key
- IONMHWXODSQZPT-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
462.12 g/mol
Computed by RDKit
- logP
-
3.43
Computed by ALOGPS
- logS
-
-3.99
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
-
2
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
115.06 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.