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]
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
PubChem CID
9840545
CAS Number
170151-24-3
TTD ID
D0N5YD

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]
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.