| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA167434
Max Phase: Preclinical
Molecular Formula: C10H18N2O4S
Molecular Weight: 262.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)N1N=C(OS(C)(=O)=O)CC1(C)C
Standard InChI: InChI=1S/C10H18N2O4S/c1-7(2)9(13)12-10(3,4)6-8(11-12)16-17(5,14)15/h7H,6H2,1-5H3
Standard InChI Key: ZPJANOOPTGSOBQ-UHFFFAOYSA-N
Associated Targets(non-human)
Acetylcholinesterase 1035 Activities
Diabrotica undecimpunctata 38 Activities
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Lucilia cuprina 24 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 262.33 | Molecular Weight (Monoisotopic): 262.0987 | AlogP: 0.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.71 | CX LogD: 0.71 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: -0.57 |
References
| 1. Holan G, Virgona CT, Watson KG, Finkelstein BL. (1996) Synthesis, insecticidal and anti-acetylcholinesterase activity of a new class of heterocyclic methanesulfonates, 6 (1): [10.1016/0960-894X(95)00562-8] |
Source
Source(1):