[18F]-3-(2-fluoroethoxy)-2-((4-(1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl)phenoxy)methyl)quinoline

ID: ALA3629008

Chembl Id: CHEMBL3629008

PubChem CID: 122193942

Max Phase: Preclinical

Molecular Formula: C27H23FN4O2

Molecular Weight: 454.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3OCC[18F])cc2)n1

Standard InChI:  InChI=1S/C27H23FN4O2/c1-32-17-23(19-10-13-29-14-11-19)27(31-32)20-6-8-22(9-7-20)34-18-25-26(33-15-12-28)16-21-4-2-3-5-24(21)30-25/h2-11,13-14,16-17H,12,15,18H2,1H3/i28-1

Standard InChI Key:  ZSZNQYWHHOOOCY-GLOFJIOZSA-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: 454.51

Molecular Weight (Monoisotopic): 454.1805

AlogP: 5.62

#Rotatable Bonds: 8

Polar Surface Area: 62.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.28

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.11

References

1. Li J, Zhang X, Jin H, Fan J, Flores H, Perlmutter JS, Tu Z..  (2015)  Synthesis of Fluorine-Containing Phosphodiesterase 10A (PDE10A) Inhibitors and the In Vivo Evaluation of F-18 Labeled PDE10A PET Tracers in Rodent and Nonhuman Primate.,  58  (21): [PMID:26430878] [10.1021/acs.jmedchem.5b01205]

Source

Source(1):

• Scientific Literature