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ID: ALA1428486
Max Phase: Preclinical
Molecular Formula: C17H12F3N3O2
Molecular Weight: 347.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cnc(-c2ccccn2)nc1Oc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C17H12F3N3O2/c1-24-14-10-22-15(13-7-2-3-8-21-13)23-16(14)25-12-6-4-5-11(9-12)17(18,19)20/h2-10H,1H3
Standard InChI Key: QJSZZFDOHFELDJ-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: 347.30 | Molecular Weight (Monoisotopic): 347.0882 | AlogP: 4.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.06 | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
