2-chloro-5-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)pyridine

ID: ALA1181055

Chembl Id: CHEMBL1181055

PubChem CID: 10639739

Max Phase: Preclinical

Molecular Formula: C11H13ClN2

Molecular Weight: 208.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC=C(c2ccc(Cl)nc2)C1

Standard InChI:  InChI=1S/C11H13ClN2/c1-14-6-2-3-10(8-14)9-4-5-11(12)13-7-9/h3-5,7H,2,6,8H2,1H3

Standard InChI Key:  YWDRNTZRCJXPPD-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1181055

   ---

2. Parent:

   

   ALA1181055

   2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyridine

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: 208.69

Molecular Weight (Monoisotopic): 208.0767

AlogP: 2.45

#Rotatable Bonds: 1

Polar Surface Area: 16.13

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.03

CX LogP: 1.96

CX LogD: 1.24

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.66

Np Likeness Score: -0.45

References

1. Mazurov AA, Miao L, Bhatti BS, Strachan JP, Akireddy S, Murthy S, Kombo D, Xiao YD, Hammond P, Zhang J, Hauser TA, Jordan KG, Miller CH, Speake JD, Gatto GJ, Yohannes D..  (2012)  Discovery of 3-(5-chloro-2-furoyl)-3,7-diazabicyclo[3.3.0]octane (TC-6683, AZD1446), a novel highly selective α4β2 nicotinic acetylcholine receptor agonist for the treatment of cognitive disorders.,  55  (21): [PMID:22793665] [10.1021/jm3006542]

2. Jin Y, Huang X, Papke RL, Jutkiewicz EM, Showalter HD, Zhan CG..  (2017)  Design, synthesis, and biological activity of 5'-phenyl-1,2,5,6-tetrahydro-3,3'-bipyridine analogues as potential antagonists of nicotinic acetylcholine receptors.,  27  (18): [PMID:28838693] [10.1016/j.bmcl.2017.08.025]

Source

Source(1):

• Scientific Literature