| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286262
Max Phase: Preclinical
Molecular Formula: C8H13NO5S3
Molecular Weight: 299.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CS(=O)(=O)c1nc(OS(C)(=O)=O)cs1
Standard InChI: InChI=1S/C8H13NO5S3/c1-6(2)5-17(12,13)8-9-7(4-15-8)14-16(3,10)11/h4,6H,5H2,1-3H3
Standard InChI Key: VMFPETLDGPXOHU-UHFFFAOYSA-N
Associated Targets(non-human)
Acetylcholinesterase 1035 Activities
Nephotettix cincticeps 805 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Musca domestica 713 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ace-orthologous acetylcholinesterase 40 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Acetylcholinesterase 135 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 299.40 | Molecular Weight (Monoisotopic): 298.9956 | AlogP: 0.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.25 | CX LogD: 1.25 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: -1.23 |
References
| 1. KATO S, KOBAYASHI M, MASUI A, ISHIDA S. (1991) Insecticidal and Antiacetyicholinesterase Activities of Isobutylthioaryl Methanesulfonates, 16 (1): [10.1584/jpestics.16.9] |
Source
Source(1):