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

ID: ALA2092949

Chembl Id: CHEMBL2092949

PubChem CID: 10017065

Max Phase: Preclinical

Molecular Formula: C17H27N3O

Molecular Weight: 289.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCOc1nccnc1[C@@H]1CN2CCC1CC2

Standard InChI:  InChI=1S/C17H27N3O/c1-2-3-4-5-12-21-17-16(18-8-9-19-17)15-13-20-10-6-14(15)7-11-20/h8-9,14-15H,2-7,10-13H2,1H3/t15-/m1/s1

Standard InChI Key:  MDWBNTHXCKLFDO-OAHLLOKOSA-N

Alternative Forms

1. Parent:

   

   ALA2092949

   (3S)-3-(3-hexoxypyrazin-2-yl)-1-azabicyclo[2.2.2]octane

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: 289.42

Molecular Weight (Monoisotopic): 289.2154

AlogP: 3.24

#Rotatable Bonds: 7

Polar Surface Area: 38.25

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.85

CX LogP: 2.78

CX LogD: 2.19

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -0.09

References

1. 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