(1'S,3'R,4'S)-N-(6-chloropyrimidin-4-yl)-4H-1'-azaspiro[oxazole-5,3'-bicyclo[2.2.2]octan]-2-amine

ID: ALA4097654

Chembl Id: CHEMBL4097654

PubChem CID: 137660174

Max Phase: Preclinical

Molecular Formula: C13H16ClN5O

Molecular Weight: 293.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1

Standard InChI:  InChI=1S/C13H16ClN5O/c14-10-5-11(17-8-16-10)18-12-15-6-13(20-12)7-19-3-1-9(13)2-4-19/h5,8-9H,1-4,6-7H2,(H,15,16,17,18)/t13-/m0/s1

Standard InChI Key:  MPKJZAQJACHFNL-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA4097654

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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: 293.76

Molecular Weight (Monoisotopic): 293.1043

AlogP: 1.39

#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: 1.66

CX LogD: 0.53

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: 0.05

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