ID: ALA3125372
Max Phase: Preclinical
Molecular Formula: C15H10F3N3OS
Molecular Weight: 337.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
Standard InChI: InChI=1S/C15H10F3N3OS/c16-15(17,18)12-3-1-10(2-4-12)9-23-14-21-20-13(22-14)11-5-7-19-8-6-11/h1-8H,9H2
Standard InChI Key: HNCJGNANAWAELF-UHFFFAOYSA-N
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: 337.33 | Molecular Weight (Monoisotopic): 337.0497 | AlogP: 4.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.48 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -2.07 |
References
| 1. Lukas TJ, Schiltz GE, Arrat H, Scheidt K, Siddique T.. (2014) Discovery of 1,3,4-oxidiazole scaffold compounds as inhibitors of superoxide dismutase expression., 24 (6): [PMID:24560539] [10.1016/j.bmcl.2014.01.078] |
Source
Source(1):