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Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: LF1VBG4ZUK

Structure
InChI Key LBWQSAZEYIZZCE-SNVBAGLBSA-N
Smile CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChI
InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H24N6O
Molecular Weight 340.43
AlogP 3.33
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 77.23
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Corticotropin releasing factor receptor 1 antagonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 10.24
Enzyme
- - - - 10.24
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor
- 4900 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - 2660 -
Membrane receptor Family B G protein-coupled receptor Peptide receptor (family B GPCR) Corticotropin releasing factor receptor Corticotropin releasing factor receptor
- 4.5-340 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Irritable Bowel Syndrome 2 D043183 ClinicalTrials
Anxiety Disorders 2 D001008 ClinicalTrials
Depressive Disorder, Major 1 D003865 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 459856-18-9
ChEMBL CHEMBL482950
DrugBank DB12572
EPA CompTox DTXSID60196675
FDA SRS LF1VBG4ZUK
Guide to Pharmacology 10379
PubChem 9884366
SureChEMBL SCHEMBL5235999
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