ID: ALA148489

Max Phase: Preclinical

Molecular Formula: C10H14N2

Molecular Weight: 162.24

Molecule Type: Small molecule

Representations

Synonyms (1): N-(3-Pyridylmethyl)Pyrrolidine
Synonyms from Alternative Forms(1):

Canonical SMILES:  c1cncc(CN2CCCC2)c1

Standard InChI:  InChI=1S/C10H14N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h3-5,8H,1-2,6-7,9H2

Standard InChI Key:  YFCWBKBNFCDPDF-UHFFFAOYSA-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: 162.24

Molecular Weight (Monoisotopic): 162.1157

AlogP: 1.68

#Rotatable Bonds: 2

Polar Surface Area: 16.13

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.57

CX LogP: 1.10

CX LogD: -0.09

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.66

Np Likeness Score: -1.79

References

1. Dogruer D, Lee M, Dukat M, Damaj MI, Martin BR, Glennon RA..  (2004)  3-(4-Aminobutyn-1-yl)pyridines: binding at alpha 4 beta 2 nicotinic cholinergic receptors.,  14  (2): [PMID:14698195] [10.1016/j.bmcl.2003.10.033]

2. Banister SD, Rendina LM, Kassiou M..  (2012)  7-Azabicyclo[2.2.1]heptane as a scaffold for the development of selective sigma-2 (σ2) receptor ligands.,  22  (12): [PMID:22607684] [10.1016/j.bmcl.2012.04.077]

3. TOMIZAWA M, YAMAMOTO I.  (1992)  Binding of Nicotinoids and the Related Compounds to the Insect Nicotinic Acetyicholine Receptor,  17  (4): [10.1584/jpestics.17.4_231]

Source

Source(1):

• Scientific Literature