[11C]-N-(1-adamantyl)-1-(2-ethoxyethyl)-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide

ID: ALA3409321

Chembl Id: CHEMBL3409321

PubChem CID: 118731518

Max Phase: Preclinical

Molecular Formula: C25H32N2O4

Molecular Weight: 424.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(O[11CH3])c21

Standard InChI:  InChI=1S/C25H32N2O4/c1-3-31-8-7-27-15-20(23(28)19-5-4-6-21(30-2)22(19)27)24(29)26-25-12-16-9-17(13-25)11-18(10-16)14-25/h4-6,15-18H,3,7-14H2,1-2H3,(H,26,29)/i2-1

Standard InChI Key:  FXZFAZROTLMFTB-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: 424.54

Molecular Weight (Monoisotopic): 424.2362

AlogP: 3.75

#Rotatable Bonds: 7

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: -0.87

References

1. Slavik R, Herde AM, Bieri D, Weber M, Schibli R, Krämer SD, Ametamey SM, Mu L..  (2015)  Synthesis, radiolabeling and evaluation of novel 4-oxo-quinoline derivatives as PET tracers for imaging cannabinoid type 2 receptor.,  92  [PMID:25599952] [10.1016/j.ejmech.2015.01.028]

2. Spinelli F, Capparelli E, Abate C, Colabufo NA, Contino M..  (2017)  Perspectives of Cannabinoid Type 2 Receptor (CB2R) Ligands in Neurodegenerative Disorders: Structure-Affinity Relationship (SAfiR) and Structure-Activity Relationship (SAR) Studies.,  60  (24): [PMID:28608697] [10.1021/acs.jmedchem.7b00155]

Source

Source(1):

• Scientific Literature