[11C]-1-(2-fluoro-4-(tetrahydro-2H-pyran-4-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

ID: ALA5272386

Chembl Id: CHEMBL5272386

Max Phase: Preclinical

Molecular Formula: C25H23FN4O3

Molecular Weight: 446.48

Names and Identifiers

Canonical SMILES:  [11CH3]Oc1cn(-c2ccc(C3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O

Standard InChI:  InChI=1S/C25H23FN4O3/c1-32-23-16-29(21-8-7-18(15-20(21)26)17-10-13-33-14-11-17)28-24(25(23)31)22-9-12-27-30(22)19-5-3-2-4-6-19/h2-9,12,15-17H,10-11,13-14H2,1H3/i1-1

Standard InChI Key:  PFQQSVKFDVADLG-BJUDXGSMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 446.48

Molecular Weight (Monoisotopic): 446.1754

AlogP: 4.13

#Rotatable Bonds: 5

Polar Surface Area: 71.17

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.80

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -1.35

References

1. Sun J, Xiao Z, Haider A, Gebhard C, Xu H, Luo HB, Zhang HT, Josephson L, Wang L, Liang SH..  (2021)  Advances in Cyclic Nucleotide Phosphodiesterase-Targeted PET Imaging and Drug Discovery.,  64  (11.0): [PMID:34042442] [10.1021/acs.jmedchem.1c00115]

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