1-Methyl-2-(2-naphthalen-1-yl-vinyl)-pyridinium chloride

ID: ALA354870

Chembl Id: CHEMBL354870

PubChem CID: 44379714

Max Phase: Preclinical

Molecular Formula: C18H16ClN

Molecular Weight: 246.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1ccccc1/C=C/c1cccc2ccccc12.[Cl-]

Standard InChI:  InChI=1S/C18H16N.ClH/c1-19-14-5-4-10-17(19)13-12-16-9-6-8-15-7-2-3-11-18(15)16;/h2-14H,1H3;1H/q+1;/p-1/b13-12+;

Standard InChI Key:  WTJXAWJVSKUFJE-UEIGIMKUSA-M

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

Calculated Properties

Molecular Weight: 246.33

Molecular Weight (Monoisotopic): 246.1277

AlogP: 3.83

#Rotatable Bonds: 2

Polar Surface Area: 3.88

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.09

CX LogD: -0.09

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.60

Np Likeness Score: -0.39

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):

• Scientific Literature