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

ID: ALA3629004

Chembl Id: CHEMBL3629004

PubChem CID: 122193938

Max Phase: Preclinical

Molecular Formula: C28H25FN4O

Molecular Weight: 452.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H25FN4O/c1-33-18-26(20-12-15-30-16-13-20)28(32-33)21-8-10-24(11-9-21)34-19-23-17-22(5-4-14-29)25-6-2-3-7-27(25)31-23/h2-3,6-13,15-18H,4-5,14,19H2,1H3/i29-1

Standard InChI Key:  OADIRORPIWSRQU-GBHUPVCCSA-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: 452.53

Molecular Weight (Monoisotopic): 452.2012

AlogP: 6.18

#Rotatable Bonds: 8

Polar Surface Area: 52.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.41

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -1.17

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