| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2165601
Max Phase: Preclinical
Molecular Formula: C12H13ClN2O2S
Molecular Weight: 284.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc([S+]([O-])Cc2cc(=O)[nH][nH]2)c(C)cc1Cl
Standard InChI: InChI=1S/C12H13ClN2O2S/c1-7-4-11(8(2)3-10(7)13)18(17)6-9-5-12(16)15-14-9/h3-5H,6H2,1-2H3,(H2,14,15,16)
Standard InChI Key: LLYDYCITFBXENR-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: 284.77 | Molecular Weight (Monoisotopic): 284.0386 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.71 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.00 | CX Basic pKa: | CX LogP: 1.36 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.85 | Np Likeness Score: -0.61 |
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):