ID: ALA353720
Chembl Id: CHEMBL353720
PubChem CID: 44379949
Max Phase: Preclinical
Molecular Formula: C18H17IN2
Molecular Weight: 261.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1N.[I-]
Standard InChI: InChI=1S/C18H16N2.HI/c1-20-12-11-14(13-18(20)19)9-10-16-7-4-6-15-5-2-3-8-17(15)16;/h2-13,19H,1H3;1H/b10-9+;
Standard InChI Key: UCYXAAFTIZUQKE-RRABGKBLSA-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: 261.35 | Molecular Weight (Monoisotopic): 261.1386 | AlogP: 3.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.90 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.60 | CX LogD: -0.60 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: -0.06 |
| 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] |
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