ID: ALA111580

Max Phase: Preclinical

Molecular Formula: C12H14N2

Molecular Weight: 186.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#Cc1cncc(C2CCCN2C)c1

Standard InChI:  InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3

Standard InChI Key:  NUPUDYKEEJNZRG-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: 186.26

Molecular Weight (Monoisotopic): 186.1157

AlogP: 1.83

#Rotatable Bonds: 1

Polar Surface Area: 16.13

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.16

CX LogP: 1.31

CX LogD: 0.48

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.62

Np Likeness Score: -0.47

References

1. Cosford ND, Bleicher L, Herbaut A, McCallum JS, Vernier JM, Dawson H, Whitten JP, Adams P, Chavez-Noriega L, Correa LD, Crona JH, Mahaffy LS, Menzaghi F, Rao TS, Reid R, Sacaan AI, Santori E, Stauderman KA, Whelan K, Lloyd GK, McDonald IA..  (1996)  (S)-(-)-5-ethynyl-3-(1-methyl-2-pyrrolidinyl)pyridine maleate (SIB-1508Y): a novel anti-parkinsonian agent with selectivity for neuronal nicotinic acetylcholine receptors.,  39  (17): [PMID:8765504] [10.1021/jm960328w]

2. Holladay MW, Dart MJ, Lynch JK..  (1997)  Neuronal nicotinic acetylcholine receptors as targets for drug discovery.,  40  (26): [PMID:9435889] [10.1021/jm970377o]

Source

Source(1):

• Scientific Literature