(1'S,4'S)-N-(pyrazin-2-yl)-4H-1'-azaspiro[oxazole-5,3'-bicyclo[2.2.2]octan]-2-amine

ID: ALA4087500

Chembl Id: CHEMBL4087500

PubChem CID: 137643408

Max Phase: Preclinical

Molecular Formula: C13H17N5O

Molecular Weight: 259.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cnc(NC2=NCC3(CN4CCC3CC4)O2)cn1

Standard InChI:  InChI=1S/C13H17N5O/c1-5-18-6-2-10(1)13(9-18)8-16-12(19-13)17-11-7-14-3-4-15-11/h3-4,7,10H,1-2,5-6,8-9H2,(H,15,16,17)

Standard InChI Key:  YKSCVNZMDCSLTN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4087500

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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: 259.31

Molecular Weight (Monoisotopic): 259.1433

AlogP: 0.74

#Rotatable Bonds: 1

Polar Surface Area: 62.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.49

CX LogP: 0.32

CX LogD: -0.80

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: 0.16

References

1. Iwuagwu C, King D, McDonald IM, Cook J, Zusi FC, Hill MD, Mate RA, Fang H, Knox R, Gallagher L, Post-Munson Amy Easton D, Miller R, Benitex Y, Siuciak J, Lodge N, Zaczek R, Morgan D, Bristow L, Macor JE, Olson RE..  (2017)  Design and synthesis of a novel series of 4-heteroarylamino-1'-azaspiro[oxazole-5,3'-bicyclo[2.2.2]octanes as α7 nicotinic receptor agonists 2. Development of 4-heteroaryl SAR.,  27  (5): [PMID:28169167] [10.1016/j.bmcl.2017.01.058]

Source

Source(1):

• Scientific Literature