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)

CHAT Tchem Choline acetylase (63 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ache Acetylcholinesterase (2577 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 276.36Molecular Weight (Monoisotopic): 276.1383AlogP: 3.84#Rotatable Bonds: 3
Polar Surface Area: 13.11Molecular Species: NEUTRALHBA: 1HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: -0.25CX LogD: -0.25
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.66Np 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]

Source