(-)-7-Methyl-2-exo-[3'-(6-[18F]fluoropyridin-2-yl)-5'-pyridinyl]-7-azabicyclo[2.2.1]heptane

ID: ALA478020

Chembl Id: CHEMBL478020

PubChem CID: 44578635

Max Phase: Preclinical

Molecular Formula: C17H18FN3

Molecular Weight: 283.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccc([18F])n3)c1)C2

Standard InChI:  InChI=1S/C17H18FN3/c1-21-13-5-6-16(21)14(8-13)11-7-12(10-19-9-11)15-3-2-4-17(18)20-15/h2-4,7,9-10,13-14,16H,5-6,8H2,1H3/t13-,14-,16-/m1/s1/i18-1

Standard InChI Key:  JGOKWXDQJRLPLM-HIKDJJMBSA-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: 283.35

Molecular Weight (Monoisotopic): 283.1485

AlogP: 3.23

#Rotatable Bonds: 2

Polar Surface Area: 29.02

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.07

CX LogP: 2.75

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.41

References

1. Gao Y, Kuwabara H, Spivak CE, Xiao Y, Kellar K, Ravert HT, Kumar A, Alexander M, Hilton J, Wong DF, Dannals RF, Horti AG..  (2008)  Discovery of (-)-7-methyl-2-exo-[3'-(6-[18F]fluoropyridin-2-yl)-5'-pyridinyl]-7-azabicyclo[2.2.1]heptane, a radiolabeled antagonist for cerebral nicotinic acetylcholine receptor (alpha4beta2-nAChR) with optimal positron emission tomography imaging properties.,  51  (15): [PMID:18605717] [10.1021/jm800323d]

Source

Source(1):

• Scientific Literature