The store will not work correctly when cookies are disabled.
ID: ALA2270272
Max Phase: Preclinical
Molecular Formula: C13H13NO3
Molecular Weight: 231.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)n(C(=O)C(C)c2ccccc2)o1
Standard InChI: InChI=1S/C13H13NO3/c1-9-8-12(15)14(17-9)13(16)10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3
Standard InChI Key: PNCDWBZYDKOUEN-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 |
|---|
Properties
| Molecular Weight: 231.25 | Molecular Weight (Monoisotopic): 231.0895 | AlogP: 2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.21 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: -0.53 |
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] |
