ID: ALA543734
Chembl Id: CHEMBL543734
PubChem CID: 136108648
Max Phase: Preclinical
Molecular Formula: C10H19ClN4O2S
Molecular Weight: 258.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CCS/C(=N/O)c1nonc1C.Cl
Standard InChI: InChI=1S/C10H18N4O2S.ClH/c1-4-14(5-2)6-7-17-10(11-15)9-8(3)12-16-13-9;/h15H,4-7H2,1-3H3;1H/b11-10+;
Standard InChI Key: UKBMQEOBVRIVQJ-ASTDGNLGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 258.35 | Molecular Weight (Monoisotopic): 258.1150 | AlogP: 1.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.75 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.57 | CX Basic pKa: 9.97 | CX LogP: -0.36 | CX LogD: -0.36 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.36 | Np Likeness Score: -1.43 |
| 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] |
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