ID: ALA2270265
Chembl Id: CHEMBL2270265
PubChem CID: 76308723
Max Phase: Preclinical
Molecular Formula: C9H13NO3
Molecular Weight: 183.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(=O)n(C(=O)C(C)(C)C)o1
Standard InChI: InChI=1S/C9H13NO3/c1-6-5-7(11)10(13-6)8(12)9(2,3)4/h5H,1-4H3
Standard InChI Key: CPJLGZCIAVPUBB-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 183.21 | Molecular Weight (Monoisotopic): 183.0895 | 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: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.61 | Np Likeness Score: -0.74 |
| 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] |
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