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ID: ALA1718343
Max Phase: Preclinical
Molecular Formula: C14H9F3N2O2
Molecular Weight: 294.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)oc2c1c(C(F)(F)F)nn2-c1ccccc1
Standard InChI: InChI=1S/C14H9F3N2O2/c1-8-7-10(20)21-13-11(8)12(14(15,16)17)18-19(13)9-5-3-2-4-6-9/h2-7H,1H3
Standard InChI Key: PJCOVHFYAIBIBN-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 294.23 | Molecular Weight (Monoisotopic): 294.0616 | AlogP: 3.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 48.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.03 |
References
| 1. PubChem BioAssay data set, |
