ID: ALA2270276
Chembl Id: CHEMBL2270276
PubChem CID: 76315940
Max Phase: Preclinical
Molecular Formula: C11H4F5NO3
Molecular Weight: 293.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(=O)n(C(=O)c2c(F)c(F)c(F)c(F)c2F)o1
Standard InChI: InChI=1S/C11H4F5NO3/c1-3-2-4(18)17(20-3)11(19)5-6(12)8(14)10(16)9(15)7(5)13/h2H,1H3
Standard InChI Key: RGQRDKVHLNKYJG-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: 293.15 | Molecular Weight (Monoisotopic): 293.0111 | AlogP: 2.13 | #Rotatable Bonds: 1 |
| 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: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.46 | Np Likeness Score: -0.66 |
| 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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