S-777469

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Status
Molecule Category Free-form
UNII 88NI79737I

Structure

InChI Key JIYXOJFSPOFZPY-UHFFFAOYSA-N
Smiles CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1
InChI
InChI=1S/C23H27FN2O4/c1-3-19-15(2)13-18(20(27)25-23(22(29)30)11-5-4-6-12-23)21(28)26(19)14-16-7-9-17(24)10-8-16/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H27FN2O4
Molecular Weight 414.48
AlogP 3.42
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 88.4
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Cannabinoid CB2 receptor agonist AGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Cannabinoid receptor
- 24 - 36-36 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 24 - 36-36 -
Mus musculus
- - - - 46-59

Target Conservation

Protein: Cannabinoid CB2 receptor
Description: Cannabinoid receptor 2
Organism : Homo sapiens
P34972 ENSG00000188822

Cross References

Resources Reference
ChEMBL CHEMBL2019090
DrugBank DB16321
FDA SRS 88NI79737I
PubChem 57331749
SureChEMBL SCHEMBL2745978
ZINC ZINC000084634040
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