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

ID: ALA4098776

Chembl Id: CHEMBL4098776

PubChem CID: 137660214

Max Phase: Preclinical

Molecular Formula: C19H21N5O

Molecular Weight: 335.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2ccnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)n2)cc1

Standard InChI:  InChI=1S/C19H21N5O/c1-2-4-14(5-3-1)16-6-9-20-17(22-16)23-18-21-12-19(25-18)13-24-10-7-15(19)8-11-24/h1-6,9,15H,7-8,10-13H2,(H,20,21,22,23)/t19-/m0/s1

Standard InChI Key:  WFICFPATVCYBBX-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA4098776

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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: 335.41

Molecular Weight (Monoisotopic): 335.1746

AlogP: 2.41

#Rotatable Bonds: 2

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: 8.45

CX LogP: 2.95

CX LogD: 1.86

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.91

Np Likeness Score: -0.10

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