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Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: X60608B091

Structure
InChI Key VKHVAUKFLBBZFJ-SFHVURJKSA-N
Smile CC[C@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1
InChI
InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26N6O2
Molecular Weight 406.49
AlogP 4.58
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 90.37
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 30.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Corticotropin releasing factor receptor 1 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
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Indications

Mesh Heading Maximum Phase Mesh ID Reference
Stress Disorders, Post-Traumatic 2 D013313 ClinicalTrials
Alcoholism 2 D000437 ClinicalTrials
Irritable Bowel Syndrome 2 D043183 ClinicalTrials
Depressive Disorder, Major 2 D003865 ClinicalTrials
Phobia, Social 1 D000072861 ClinicalTrials
Adrenal Hyperplasia, Congenital 1 D000312 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1287935
DrugBank DB12512
FDA SRS X60608B091
Guide to Pharmacology 10378
PubChem 11596613
SureChEMBL SCHEMBL205309
ZINC ZINC000034661169
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