3-(Methoxy-11C)-2-((4-(1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl)phenoxy)methyl)quinoline

ID: ALA3261993

Chembl Id: CHEMBL3261993

PubChem CID: 78319247

Max Phase: Preclinical

Molecular Formula: C26H22N4O2

Molecular Weight: 422.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3O[11CH3])cc2)n1

Standard InChI:  InChI=1S/C26H22N4O2/c1-30-16-22(18-11-13-27-14-12-18)26(29-30)19-7-9-21(10-8-19)32-17-24-25(31-2)15-20-5-3-4-6-23(20)28-24/h3-16H,17H2,1-2H3/i2-1

Standard InChI Key:  DMJIVIUKEVILJD-JVVVGQRLSA-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: 422.49

Molecular Weight (Monoisotopic): 422.1743

AlogP: 5.28

#Rotatable Bonds: 6

Polar Surface Area: 62.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.28

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.03

References

1. Fan J, Zhang X, Li J, Jin H, Padakanti PK, Jones LA, Flores HP, Su Y, Perlmutter JS, Tu Z..  (2014)  Radiosyntheses and in vivo evaluation of carbon-11 PET tracers for PDE10A in the brain of rodent and nonhuman primate.,  22  (9): [PMID:24721831] [10.1016/j.bmc.2014.03.028]

2. Amin HS, Parikh PK, Ghate MD..  (2021)  Medicinal chemistry strategies for the development of phosphodiesterase 10A (PDE10A) inhibitors - An update of recent progress.,  214  [PMID:33581555] [10.1016/j.ejmech.2021.113155]

Source

Source(1):

• Scientific Literature