| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA354506
Max Phase: Preclinical
Molecular Formula: C17H16IN3O
Molecular Weight: 278.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1ccc(NC(=O)Nc2cccc3ccccc23)cc1.[I-]
Standard InChI: InChI=1S/C17H15N3O.HI/c1-20-11-9-14(10-12-20)18-17(21)19-16-8-4-6-13-5-2-3-7-15(13)16;/h2-12H,1H3,(H,19,21);1H
Standard InChI Key: JMNPBXLXUJRLGL-UHFFFAOYSA-N
Associated Targets(Human)
CHAT Tchem Choline acetylase (63 Activities)
Associated Targets(non-human)
Ache Acetylcholinesterase (2577 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: 278.33 | Molecular Weight (Monoisotopic): 278.1288 | AlogP: 3.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.01 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.21 | CX Basic pKa: | CX LogP: -1.05 | CX LogD: -1.05 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.18 |
References
| 1. Gray AP, Platz RD, Henderson TR, Chang TC, Takahashi K, Dretchen KL.. (1988) Approaches to protection against nerve agent poisoning. (Naphthylvinyl)pyridine derivatives as potential antidotes., 31 (4): [PMID:3351860] [10.1021/jm00399a022] |
Source
Source(1):