ID: ALA2270273
Chembl Id: CHEMBL2270273
PubChem CID: 76323284
Max Phase: Preclinical
Molecular Formula: C14H14ClNO4
Molecular Weight: 295.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(=O)n(C(=O)C(C)(C)Oc2ccc(Cl)cc2)o1
Standard InChI: InChI=1S/C14H14ClNO4/c1-9-8-12(17)16(20-9)13(18)14(2,3)19-11-6-4-10(15)5-7-11/h4-8H,1-3H3
Standard InChI Key: ZJTQCWZZSLAIPQ-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: 295.72 | Molecular Weight (Monoisotopic): 295.0611 | AlogP: 2.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -0.90 |
| 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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