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2-[2-(4-Methoxy-naphthalen-1-yl)-vinyl]-1-methyl-pyridinium chloride
ID: ALA166752
Chembl Id: CHEMBL166752
PubChem CID: 44379513
Max Phase: Preclinical
Molecular Formula: C19H18ClNO
Molecular Weight: 276.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(/C=C/c2cccc[n+]2C)c2ccccc12.[Cl-]
Standard InChI: InChI=1S/C19H18NO.ClH/c1-20-14-6-5-7-16(20)12-10-15-11-13-19(21-2)18-9-4-3-8-17(15)18;/h3-14H,1-2H3;1H/q+1;/p-1/b12-10+;
Standard InChI Key: FYZKKLFLJUXAIF-VHPXAQPISA-M
Associated Targets(Human)
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 276.36 | Molecular Weight (Monoisotopic): 276.1383 | AlogP: 3.84 | #Rotatable Bonds: 3 |
Polar Surface Area: 13.11 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.25 | CX LogD: -0.25 |
Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: -0.15 |
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] |