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2-(2-chloroacetyl)-5-methylisoxazol-3(2H)-one
ID: ALA2270266
Chembl Id: CHEMBL2270266
Cas Number: 38100-64-0
PubChem CID: 16227160
Max Phase: Preclinical
Molecular Formula: C6H6ClNO3
Molecular Weight: 175.57
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(=O)n(C(=O)CCl)o1
Standard InChI: InChI=1S/C6H6ClNO3/c1-4-2-5(9)8(11-4)6(10)3-7/h2H,3H2,1H3
Standard InChI Key: JFORSNDYPDMIQV-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 175.57 | Molecular Weight (Monoisotopic): 175.0036 | AlogP: 0.63 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.21 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.37 | CX LogD: 0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.59 | Np Likeness Score: -0.68 |
References
| 1. Miyake T, Yagasaki Y, Kagabu S. (2012) Potential new fungicides: N-acyl-5-methyl-3(2H)-isoxazolone derivatives, 37 (1): [10.1584/jpestics.D11-004] |
