3-(6-Chloro-pyrazin-2-yl)-1-aza-bicyclo[2.2.2]octane

ID: ALA102588

Chembl Id: CHEMBL102588

Cas Number: 125059-87-2

PubChem CID: 132658

Max Phase: Preclinical

Molecular Formula: C11H14ClN3

Molecular Weight: 223.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cncc(C2CN3CCC2CC3)n1

Standard InChI:  InChI=1S/C11H14ClN3/c12-11-6-13-5-10(14-11)9-7-15-3-1-8(9)2-4-15/h5-6,8-9H,1-4,7H2

Standard InChI Key:  SVYQJDWKZFJOEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA102588

   3-(6-Chloropyrazin-2-YL)quinuclidine

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: 223.71

Molecular Weight (Monoisotopic): 223.0876

AlogP: 1.94

#Rotatable Bonds: 1

Polar Surface Area: 29.02

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.33

CX LogP: 0.95

CX LogD: 0.68

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.73

Np Likeness Score: -0.09

References

1. Street LJ, Baker R, Book T, Reeve AJ, Saunders J, Willson T, Marwood RS, Patel S, Freedman SB..  (1992)  Synthesis and muscarinic activity of quinuclidinyl- and (1-azanorbornyl)pyrazine derivatives.,  35  (2): [PMID:1732546] [10.1021/jm00080a014]

2. Ward JS, Merritt L, Calligaro DO, Bymaster FP, Shannon HE, Sawyer BD, Mitch CH, Deeter JB, Peters SC, Sheardown MJ, Olesen PH, Swedberg MD, Sauerberg P..  (1995)  Functionally selective M1 muscarinic agonists. 3. Side chains and azacycles contributing to functional muscarinic selectivity among pyrazinylazacycles.,  38  (18): [PMID:7658434] [10.1021/jm00018a007]

Source

Source(1):

• Scientific Literature