ID: ALA4218598

Max Phase: Preclinical

Molecular Formula: C15H16ClN3O

Molecular Weight: 289.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1cccc2nc3n(c12)C[C@@]1(CN2CCC1CC2)O3

Standard InChI:  InChI=1S/C15H16ClN3O/c16-11-2-1-3-12-13(11)19-9-15(20-14(19)17-12)8-18-6-4-10(15)5-7-18/h1-3,10H,4-9H2/t15-/m1/s1

Standard InChI Key:  YGWLMJHGCHZIHA-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: 289.77

Molecular Weight (Monoisotopic): 289.0982

AlogP: 2.55

#Rotatable Bonds: 0

Polar Surface Area: 30.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.46

CX LogP: 2.74

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: 0.17

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