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

ID: ALA4066807

Chembl Id: CHEMBL4066807

PubChem CID: 137633214

Max Phase: Preclinical

Molecular Formula: C16H23N5O

Molecular Weight: 301.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1

Standard InChI:  InChI=1S/C16H23N5O/c1-11(2)13-7-14(19-10-18-13)20-15-17-8-16(22-15)9-21-5-3-12(16)4-6-21/h7,10-12H,3-6,8-9H2,1-2H3,(H,17,18,19,20)/t16-/m0/s1

Standard InChI Key:  QGZOVUOHCCMRQN-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA4066807

   ---

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: 301.39

Molecular Weight (Monoisotopic): 301.1903

AlogP: 1.86

#Rotatable Bonds: 2

Polar Surface Area: 62.64

Molecular Species: BASE

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: 2.21

CX LogD: 1.07

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.90

Np Likeness Score: 0.21

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