ID: ALA2323567

Max Phase: Preclinical

Molecular Formula: C17H24N2O

Molecular Weight: 272.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC#Cc1cnc(C)c(OC[C@H]2CCCN2)c1

Standard InChI:  InChI=1S/C17H24N2O/c1-3-4-5-6-8-15-11-17(14(2)19-12-15)20-13-16-9-7-10-18-16/h11-12,16,18H,3-5,7,9-10,13H2,1-2H3/t16-/m1/s1

Standard InChI Key:  CZWUYUYQOZHEAK-MRXNPFEDSA-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: 272.39

Molecular Weight (Monoisotopic): 272.1889

AlogP: 3.06

#Rotatable Bonds: 5

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: 10.47

CX LogP: 3.15

CX LogD: 0.31

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.66

Np Likeness Score: -0.03

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