ID: ALA3125373
Max Phase: Preclinical
Molecular Formula: C14H10N4O3S
Molecular Weight: 314.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(CSc2nnc(-c3ccncc3)o2)c1
Standard InChI: InChI=1S/C14H10N4O3S/c19-18(20)12-3-1-2-10(8-12)9-22-14-17-16-13(21-14)11-4-6-15-7-5-11/h1-8H,9H2
Standard InChI Key: YMGCZTQTGNNWIG-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: 314.33 | Molecular Weight (Monoisotopic): 314.0474 | AlogP: 3.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.48 | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.40 | Np Likeness Score: -2.45 |
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):