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ID: ALA4568710
Max Phase: Preclinical
Molecular Formula: C15H9ClF3N3O
Molecular Weight: 339.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: FC(F)(F)Oc1ccc(Nc2nc3ccccc3nc2Cl)cc1
Standard InChI: InChI=1S/C15H9ClF3N3O/c16-13-14(22-12-4-2-1-3-11(12)21-13)20-9-5-7-10(8-6-9)23-15(17,18)19/h1-8H,(H,20,22)
Standard InChI Key: ZATIVSSZBTYHAQ-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 339.70 | Molecular Weight (Monoisotopic): 339.0386 | AlogP: 4.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.74 | CX LogP: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.40 |
References
| 1. (2017) Aryl amine substituted quinoxaline used as anticancer drugs, |
