ID: ALA21135
Chembl Id: CHEMBL21135
PubChem CID: 135972460
Max Phase: Preclinical
Molecular Formula: C9H7N3O2
Molecular Weight: 189.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O/N=C/c1nnc(-c2ccccc2)o1
Standard InChI: InChI=1S/C9H7N3O2/c13-10-6-8-11-12-9(14-8)7-4-2-1-3-5-7/h1-6,13H/b10-6+
Standard InChI Key: JQAOYIVGDNXBFG-UXBLZVDNSA-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: 189.17 | Molecular Weight (Monoisotopic): 189.0538 | AlogP: 1.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.51 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.53 | CX Basic pKa: ┄ | CX LogP: 1.37 | CX LogD: -0.39 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.44 | Np Likeness Score: -0.96 |
| 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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