1-Methyl-4-(2-naphthalen-1-yl-vinyl)-1,2,3,6-tetrahydro-pyridinium chloride

ID: ALA433527

Chembl Id: CHEMBL433527

PubChem CID: 5986405

Max Phase: Preclinical

Molecular Formula: C18H20ClN

Molecular Weight: 249.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CC=C(/C=C/c2cccc3ccccc23)CC1.Cl

Standard InChI:  InChI=1S/C18H19N.ClH/c1-19-13-11-15(12-14-19)9-10-17-7-4-6-16-5-2-3-8-18(16)17;/h2-11H,12-14H2,1H3;1H/b10-9+;

Standard InChI Key:  BAFXKXJMUGMXJC-RRABGKBLSA-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: 249.36

Molecular Weight (Monoisotopic): 249.1517

AlogP: 4.11

#Rotatable Bonds: 2

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.94

CX LogP: 3.81

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -0.09

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