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Synonyms
Status
Molecule Category Free-form
UNII OJ8EG4264P
EPA CompTox DTXSID20229231

Structure

InChI Key JFHJGXQFESYQGY-UHFFFAOYSA-N
Smiles COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1
InChI
InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24N6O2
Molecular Weight 404.47
AlogP 3.12
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 75.52
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Corticotropin releasing factor receptor 1 antagonist ANTAGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family B G protein-coupled receptor Peptide receptor (family B GPCR) Corticotropin releasing factor receptor Corticotropin releasing factor receptor
- 66.07 72.44 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 66.07 72.44 - -

Target Conservation

Protein: Corticotropin releasing factor receptor 1
Description: Corticotropin-releasing factor receptor 1
Organism : Homo sapiens
P34998 ENSG00000120088

Cross References

Resources Reference
ChEMBL CHEMBL514270
DrugBank DB12910
FDA SRS OJ8EG4264P
PubChem 11223423
SureChEMBL SCHEMBL2189548
ZINC ZINC000006716350
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