6-fluoro-2-((4-(1-methyl-4-(pyridin-4-yl)-1H-pyrazol-5-yl)phenoxy)methyl)quinoline

ID: ALA3629001

Chembl Id: CHEMBL3629001

PubChem CID: 122193935

Max Phase: Preclinical

Molecular Formula: C25H19FN4O

Molecular Weight: 410.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2ccc3cc(F)ccc3n2)cc1

Standard InChI:  InChI=1S/C25H19FN4O/c1-30-25(23(15-28-30)17-10-12-27-13-11-17)18-3-7-22(8-4-18)31-16-21-6-2-19-14-20(26)5-9-24(19)29-21/h2-15H,16H2,1H3

Standard InChI Key:  ACOOVXAIHUBKJQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3629001

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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: 410.45

Molecular Weight (Monoisotopic): 410.1543

AlogP: 5.42

#Rotatable Bonds: 5

Polar Surface Area: 52.83

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.33

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.31

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