ID: ALA2323569

Max Phase: Preclinical

Molecular Formula: C15H18N2O

Molecular Weight: 242.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1

Standard InChI:  InChI=1S/C15H18N2O/c1-11-15(18-10-14-6-7-16-14)8-13(9-17-11)5-4-12-2-3-12/h8-9,12,14,16H,2-3,6-7,10H2,1H3/t14-/m0/s1

Standard InChI Key:  SPTQZFUOJBUHQA-AWEZNQCLSA-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

Properties

Molecular Weight: 242.32

Molecular Weight (Monoisotopic): 242.1419

AlogP: 1.89

#Rotatable Bonds: 3

Polar Surface Area: 34.15

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.79

CX LogP: 1.57

CX LogD: -0.77

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: -0.09

References

1. Liu Y, Richardson J, Tran T, Al-Muhtasib N, Xie T, Yenugonda VM, Sexton HG, Rezvani AH, Levin ED, Sahibzada N, Kellar KJ, Brown ML, Xiao Y, Paige M..  (2013)  Chemistry and pharmacological studies of 3-alkoxy-2,5-disubstituted-pyridinyl compounds as novel selective α4β2 nicotinic acetylcholine receptor ligands that reduce alcohol intake in rats.,  56  (7): [PMID:23540678] [10.1021/jm4000374]

2.  (2016)  2,5-disubstituted-pyridyl nicotinic ligands, and methods of use thereof, 

Source

Source(2):

• Scientific Literature
• BindingDB Database