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

ID: ALA3629007

Chembl Id: CHEMBL3629007

PubChem CID: 122193941

Max Phase: Preclinical

Molecular Formula: C31H31FN4O4

Molecular Weight: 542.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCOCC[18F])c4ccccc4n3)cc2)n1

Standard InChI:  InChI=1S/C31H31FN4O4/c1-36-21-28(23-10-13-33-14-11-23)31(35-36)24-6-8-26(9-7-24)40-22-25-20-30(27-4-2-3-5-29(27)34-25)39-19-18-38-17-16-37-15-12-32/h2-11,13-14,20-21H,12,15-19,22H2,1H3/i32-1

Standard InChI Key:  VVUGGFBNYXDJON-ZPJBFSETSA-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: 542.61

Molecular Weight (Monoisotopic): 542.2329

AlogP: 5.66

#Rotatable Bonds: 14

Polar Surface Area: 80.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.73

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -1.09

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