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

ID: ALA4091037

Chembl Id: CHEMBL4091037

PubChem CID: 137644763

Max Phase: Preclinical

Molecular Formula: C14H19N5O

Molecular Weight: 273.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nccnc1NC1=NC[C@@]2(CN3CCC2CC3)O1

Standard InChI:  InChI=1S/C14H19N5O/c1-10-12(16-5-4-15-10)18-13-17-8-14(20-13)9-19-6-2-11(14)3-7-19/h4-5,11H,2-3,6-9H2,1H3,(H,16,17,18)/t14-/m0/s1

Standard InChI Key:  CEFNFRDRECRSSF-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA4091037

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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: 273.34

Molecular Weight (Monoisotopic): 273.1590

AlogP: 1.05

#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: 8.50

CX LogP: 0.45

CX LogD: -0.68

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: 0.39

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