(R)-4-[18F]fluoro-N-(quinuclidin-3-yl)benzamide

ID: ALA3289179

Chembl Id: CHEMBL3289179

PubChem CID: 73442976

Max Phase: Preclinical

Molecular Formula: C14H17FN2O

Molecular Weight: 248.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N[C@H]1CN2CCC1CC2)c1ccc([18F])cc1

Standard InChI:  InChI=1S/C14H17FN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1/i15-1

Standard InChI Key:  SCMIYFJKQDUEDA-QTPQKMEISA-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

Calculated Properties

Molecular Weight: 248.30

Molecular Weight (Monoisotopic): 248.1325

AlogP: 1.65

#Rotatable Bonds: 2

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.86

CX LogP: 1.57

CX LogD: 0.98

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -0.87

References

1. Pin F, Vercouillie J, Ouach A, Mavel S, Gulhan Z, Chicheri G, Jarry C, Massip S, Deloye JB, Guilloteau D, Suzenet F, Chalon S, Routier S..  (2014)  Design of α7 nicotinic acetylcholine receptor ligands in quinuclidine, tropane and quinazoline series. Chemistry, molecular modeling, radiochemistry, in vitro and in rats evaluations of a [(18)F] quinuclidine derivative.,  82  [PMID:24904968] [10.1016/j.ejmech.2014.04.057]

Source

Source(1):

• Scientific Literature