ID: ALA3276978
Chembl Id: CHEMBL3276978
Cas Number: 62847-60-3
PubChem CID: 878212
Max Phase: Preclinical
Molecular Formula: C10H6F3NO
Molecular Weight: 213.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)c1cc(-c2ccccc2)no1
Standard InChI: InChI=1S/C10H6F3NO/c11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7/h1-6H
Standard InChI Key: BZXLQFJADYMYKX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 213.16 | Molecular Weight (Monoisotopic): 213.0401 | AlogP: 3.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -1.54 |
| 1. Carr JB, Durham HG, Hass DK.. (1977) Isoxazole anthelmintics., 20 (7): [PMID:874967] [10.1021/jm00217a014] |
Source(1):
