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

ID: ALA4093500

Chembl Id: CHEMBL4093500

PubChem CID: 137654242

Max Phase: Preclinical

Molecular Formula: C19H21N5O

Molecular Weight: 335.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cn2)cc1

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

Standard InChI Key:  GPBVWOMWRGJXJU-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA4093500

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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: 8.49

CX LogP: 2.35

CX LogD: 1.23

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.91

Np Likeness Score: 0.00

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