ID: ALA4214778

Max Phase: Preclinical

Molecular Formula: C16H16F3N3O

Molecular Weight: 323.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1

Standard InChI:  InChI=1S/C16H16F3N3O/c17-16(18,19)11-1-2-13-12(7-11)20-14-22(13)9-15(23-14)8-21-5-3-10(15)4-6-21/h1-2,7,10H,3-6,8-9H2/t15-/m1/s1

Standard InChI Key:  YSWIPGAFZGRGPX-OAHLLOKOSA-N

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

Properties

Molecular Weight: 323.32

Molecular Weight (Monoisotopic): 323.1245

AlogP: 2.91

#Rotatable Bonds: 0

Polar Surface Area: 30.29

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.50

CX LogP: 3.02

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -0.29

References

1. Cook J, Zusi FC, Hill MD, Fang H, Pearce B, Park H, Gallagher L, McDonald IM, Bristow L, Macor JE, Olson RE..  (2017)  Design and synthesis of a novel series of (1'S,2R,4'S)-3H-4'-azaspiro[benzo[4,5]imidazo[2,1-b]oxazole-2,2'-bicyclo[2.2.2]octanes] with high affinity for the α7 neuronal nicotinic receptor.,  27  (22): [PMID:29050783] [10.1016/j.bmcl.2017.10.009]

Source

Source(1):

• Scientific Literature