ID: ALA1714122
Chembl Id: CHEMBL1714122
Cas Number: 672-49-1
PubChem CID: 6383558
Max Phase: Preclinical
Molecular Formula: C16H11F3O2
Molecular Weight: 292.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O/C(=C/c1ccccc1)C(F)(F)F)c1ccccc1
Standard InChI: InChI=1S/C16H11F3O2/c17-16(18,19)14(11-12-7-3-1-4-8-12)21-15(20)13-9-5-2-6-10-13/h1-11H/b14-11+
Standard InChI Key: WDBHYWQLMJOLRO-SDNWHVSQSA-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: 292.26 | Molecular Weight (Monoisotopic): 292.0711 | AlogP: 4.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: -0.20 |
| 1. PubChem BioAssay data set, |
Source(1):
