| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2165609
Max Phase: Preclinical
Molecular Formula: C12H8F6N2O2
Molecular Weight: 326.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH][nH]1
Standard InChI: InChI=1S/C12H8F6N2O2/c13-11(14,15)6-1-7(12(16,17)18)3-9(2-6)22-5-8-4-10(21)20-19-8/h1-4H,5H2,(H2,19,20,21)
Standard InChI Key: UCAUVGXSNXVHHN-UHFFFAOYSA-N
Associated Targets(Human)
Superoxide dismutase 173 Activities
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: 326.20 | Molecular Weight (Monoisotopic): 326.0490 | AlogP: 3.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.88 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.42 | CX Basic pKa: | CX LogP: 2.44 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.81 |
References
| 1. Chen T, Benmohamed R, Kim J, Smith K, Amante D, Morimoto RI, Kirsch DR, Ferrante RJ, Silverman RB.. (2012) ADME-guided design and synthesis of aryloxanyl pyrazolone derivatives to block mutant superoxide dismutase 1 (SOD1) cytotoxicity and protein aggregation: potential application for the treatment of amyotrophic lateral sclerosis., 55 (1): [PMID:22191331] [10.1021/jm2014277] |
Source
Source(1):