1-Hydroxy-4-(2-naphthalen-1-yl-vinyl)-pyridinium chloride

ID: ALA553877

Chembl Id: CHEMBL553877

PubChem CID: 44379893

Max Phase: Preclinical

Molecular Formula: C17H14ClNO

Molecular Weight: 247.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.[O-][n+]1ccc(/C=C/c2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C17H13NO.ClH/c19-18-12-10-14(11-13-18)8-9-16-6-3-5-15-4-1-2-7-17(15)16;/h1-13H;1H/b9-8+;

Standard InChI Key:  LQMDPORNZYZHGV-HRNDJLQDSA-N

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: 247.30

Molecular Weight (Monoisotopic): 247.0997

AlogP: 3.64

#Rotatable Bonds: 2

Polar Surface Area: 26.94

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.07

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.50

Np Likeness Score: -0.52

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