3-Bromo-N-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI001622
- Name
- 3-Bromo-N-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
- Molecular Formula
- C10H9BrN2O2
- Molecular Weight
- 269.09 g/mol
- Structure
-
- IUPAC Name
- 3-bromo-N-phenyl-4,5-dihydroisoxazole-5-carboxamide
- InChI
- InChI=1S/C10H9BrN2O2/c11-9-6-8(15-13-9)10(14)12-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,14)
- InChI Key
- NHGWZXQLYNMFPE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)C1CC(Br)=NO1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
269.09 g/mol
Computed by RDKit
- logP
-
1.43
Computed by ALOGPS
- logS
-
-2.94
Computed by ALOGPS
- Heavy Atom Count
-
15
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
50.69 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.