Details of the Drug

General Information of Drug (ID: DMBJ15R)

Drug Name

Pexacerfont

Synonyms

PEXACERFONT; 459856-18-9; UNII-LF1VBG4ZUK; CRF1 ANTAGONIST; LF1VBG4ZUK; BMS-562086; Pexacerfont [USAN:INN]; BMS 562086; Pexacerfont (USAN/INN); CHEMBL482950; SCHEMBL5235999; BDBM29490; DTXSID60196675; CS-6630; DB12572; HY-12127; D10022; Pyrazolo[1,5-a]-1,3,5-triazine, 13-15; BMS562086;BMS 562086;BMS-562086; Pyrazolo(1,5-a)-1,3,5-triazin-4-amine, 8-(6-methoxy-2-methyl-3-pyridinyl)-2,7-dimethyl-N-((1R)-1-methylpropyl)-

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Phase 2/3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

340.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H24N6O
IUPAC Name: N-[(2R)-butan-2-yl]-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
Canonical SMILES: CC[C@@H](C)NC1=NC(=NC2=C(C(=NN21)C)C3=C(N=C(C=C3)OC)C)C
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
InChIKey: LBWQSAZEYIZZCE-SNVBAGLBSA-N

Cross-matching ID

PubChem CID: 9884366
CAS Number: 459856-18-9
DrugBank ID: DB12572
TTD ID: D0ZM5O

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Corticotropin-releasing factor receptor 1 (CRHR1)	TT7EFHR	CRFR1_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Anxiety disorder

ICD Disease Classification

6B00-6B0Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Corticotropin-releasing factor receptor 1 (CRHR1)	DTT	CRHR1	7.70E-01	-0.02	-0.1

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT00481325) Study of Pexacerfont (BMS-562086) in the Treatment of Outpatients With Generalized Anxiety Disorder. U.S. National Institutes of Health.
2	Novel drugs and therapeutic targets for severe mood disorders. Neuropsychopharmacology. 2008 Aug;33(9):2080-92.