| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289530
Max Phase: Preclinical
Molecular Formula: C9H13NO5S2
Molecular Weight: 279.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)S(=O)(=O)c1cccc(OS(C)(=O)=O)n1
Standard InChI: InChI=1S/C9H13NO5S2/c1-7(2)17(13,14)9-6-4-5-8(10-9)15-16(3,11)12/h4-7H,1-3H3
Standard InChI Key: XOXVRTSPJOTLJL-UHFFFAOYSA-N
Associated Targets(non-human)
Ace-orthologous acetylcholinesterase 40 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: 279.34 | Molecular Weight (Monoisotopic): 279.0235 | AlogP: 0.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.96 | CX LogD: 0.96 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: -0.97 |
References
| 1. KATO S, KOBAYASHI M, MASUI A, ISHIDA S. (1990) Relationships between Insecticidal Activity of 6-Alkylthio-2-pyridyl Methanesulfonates and Acetylcholinesterase Inhibition of their Sulfone Derivatives against Nephotettix cincticeps, 15 (1): [10.1584/jpestics.15.63] |
Source
Source(1):