ID: ALA20122
Chembl Id: CHEMBL20122
PubChem CID: 135972461
Max Phase: Preclinical
Molecular Formula: C4H5N3OS
Molecular Weight: 143.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nsnc1/C=N\O
Standard InChI: InChI=1S/C4H5N3OS/c1-3-4(2-5-8)7-9-6-3/h2,8H,1H3/b5-2-
Standard InChI Key: PDPNLPOPEWFAAS-DJWKRKHSSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 143.17 | Molecular Weight (Monoisotopic): 143.0153 | AlogP: 0.65 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.37 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.98 | CX Basic pKa: 0.09 | CX LogP: 0.88 | CX LogD: -0.51 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.36 | Np Likeness Score: -1.33 |
| 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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