ID: ALA515332

Max Phase: Preclinical

Molecular Formula: C17H18FN3

Molecular Weight: 283.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C2CCC1C(c1cncc(-c3ccc([18F])nc3)c1)C2

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

Standard InChI Key:  PBFPUNUZLFYRGF-SQZVAGKESA-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: 283.35

Molecular Weight (Monoisotopic): 283.1485

AlogP: 3.23

#Rotatable Bonds: 2

Polar Surface Area: 29.02

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.12

CX LogP: 2.37

CX LogD: 0.65

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.30

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]

2. 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