Details of the Drug

General Information of Drug (ID: DMNM9DZ)

Drug Name

Nepicastat oral

Synonyms

SYN117

Indication

Disease Entry	ICD 11	Status	REF
Post-traumatic stress disorder	6B40	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

331.8

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

2

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C14H16ClF2N3S
IUPAC Name: 4-(aminomethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride
Canonical SMILES: C1CC2=C(C[C@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F.Cl
InChI: InChI=1S/C14H15F2N3S.ClH/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20;/h3,5,7,10H,1-2,4,6,17H2,(H,18,20);1H/t10-;/m0./s1
InChIKey: DIPDUAJWNBEVOY-PPHPATTJSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine beta hydroxylase (DBH)	TTYIP79	DOPO_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00641511) Pharmacogenetic Clinical Trial of Nepicastat for Post Traumatic Stress Disorder (PTSD). U.S. National Institutes of Health.
2	Catecholamine modulatory effects of nepicastat (RS-25560-197), a novel, potent and selective inhibitor of dopamine-beta-hydroxylase. Br J Pharmacol. 1997 Aug;121(8):1803-9.