| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA168173
Max Phase: Preclinical
Molecular Formula: C7H13N3O4S
Molecular Weight: 235.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(OS(C)(=O)=O)=NN1C(N)=O
Standard InChI: InChI=1S/C7H13N3O4S/c1-7(2)4-5(14-15(3,12)13)9-10(7)6(8)11/h4H2,1-3H3,(H2,8,11)
Standard InChI Key: XIAIAQDWBMXWKD-UHFFFAOYSA-N
Associated Targets(non-human)
Acetylcholinesterase 1035 Activities
Diabrotica undecimpunctata 38 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lucilia cuprina 24 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: 235.26 | Molecular Weight (Monoisotopic): 235.0627 | AlogP: -0.16 | #Rotatable Bonds: 1 |
| Polar Surface Area: 102.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.87 | CX LogD: -0.87 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.64 | Np Likeness Score: -0.49 |
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):