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ID: ALA4558242
Max Phase: Preclinical
Molecular Formula: C14H9ClF5N3S
Molecular Weight: 381.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: FS(F)(F)(F)(F)c1ccc(Nc2nc3ccccc3nc2Cl)cc1
Standard InChI: InChI=1S/C14H9ClF5N3S/c15-13-14(23-12-4-2-1-3-11(12)22-13)21-9-5-7-10(8-6-9)24(16,17,18,19)20/h1-8H,(H,21,23)
Standard InChI Key: CRXACDPFEZFMRF-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: 381.76 | Molecular Weight (Monoisotopic): 381.0126 | AlogP: 6.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.56 | CX Basic pKa: | CX LogP: 5.94 | CX LogD: 5.94 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: -1.01 |
References
| 1. (2017) Aryl amine substituted quinoxaline used as anticancer drugs, |
