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5-Methyl-2-(phenylpropiolyl)-3(2H)-isoxazolone
ID: ALA2270279
Chembl Id: CHEMBL2270279
PubChem CID: 76330524
Max Phase: Preclinical
Molecular Formula: C13H9NO3
Molecular Weight: 227.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(=O)n(C(=O)C#Cc2ccccc2)o1
Standard InChI: InChI=1S/C13H9NO3/c1-10-9-13(16)14(17-10)12(15)8-7-11-5-3-2-4-6-11/h2-6,9H,1H3
Standard InChI Key: PJAJHFJKVRCACN-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: 227.22 | Molecular Weight (Monoisotopic): 227.0582 | AlogP: 1.44 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 52.21 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: -0.60 |
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] |
