| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA543503
Max Phase: Preclinical
Molecular Formula: C10H19ClN4OS2
Molecular Weight: 274.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCS/C(=N/O)c1nsnc1C.Cl
Standard InChI: InChI=1S/C10H18N4OS2.ClH/c1-4-14(5-2)6-7-16-10(11-15)9-8(3)12-17-13-9;/h15H,4-7H2,1-3H3;1H/b11-10+;
Standard InChI Key: AQLSNMATYWKVSR-ASTDGNLGSA-N
Associated Targets(non-human)
Acetylcholinesterase 12221 Activities
Anguilliformes 23 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 274.42 | Molecular Weight (Monoisotopic): 274.0922 | AlogP: 2.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.61 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.21 | CX Basic pKa: 9.97 | CX LogP: 0.43 | CX LogD: 0.42 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.37 | Np Likeness Score: -1.35 |
References
| 1. Kenley RA, Bedford CD, Dailey OD, Howd RA, Miller A.. (1984) Nonquaternary cholinesterase reactivators. 2. Alpha-heteroaromatic aldoximes and thiohydroximates as reactivators of ethyl methylphosphonyl-acetylcholinesterase in vitro., 27 (9): [PMID:6471073] [10.1021/jm00375a021] |
Source
Source(1):