General
Preferred name
nepicastat
Synonyms
SYN117 ()
RS-25560-197 ()
RS-25560-197 hydrochloride ()
NEPICASTAT HYDROCHLORIDE ()
SYN-117 hydrochloride ()
Nepicastat (SYN-117) HCl ()
Nepicastat HCl ()
Nepicastat oral ()
Nepicastat (hydrochloride) ()
Pharmaprojects No. 4698 ()
SYN-117 ()
Nepicastat (hydrochloride) ()
P&D ID
PD047599
CAS
170151-24-3
Tags
available
drug candidate
Drug indication
Post-traumatic stress disorder
Drug Status
investigational
Max Phase
Phase 2
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Cytochrome P450 inhibitor; inhibits 20-HETE synthesis (Tocris Bioactive Compound Library)
Compound Sets
18
AdooQ Bioactive Compound Library
A11172
Cayman Chemical Bioactives
22126
ChEMBL Drugs
CHEMBL536282
CHEMBL1188395
Concise Guide to Pharmacology 2017/18
6630
Concise Guide to Pharmacology 2019/20
6630
Concise Guide to Pharmacology 2021/22
6630
Concise Guide to Pharmacology 2023/24
6630
Drug Repurposing Hub
DrugBank
DB12979
DrugMAP
DMNM9DZ
Guide to Pharmacology
6630
Mcule NIBR MoA Box Subset
MCULE-7244408726
MedChem Express Bioactive Compound Library
HY-13289A
Novartis Chemogenetic Library (NIBR MoA Box)
ReFrame library
Selleckchem Bioactive Compound Library
nepicastat-hydrochloride
TargetMol Bioactive Compound Library
T6604
Tocris Bioactive Compound Library
5037
External IDs
37
Properties
(calculated by RDKit )
Molecular Weight
295.1
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
2
Rotatable Bonds
2
Ring Count
3
Aromatic Ring Count
2
cLogP
3.01
TPSA
46.74
Fraction CSP3
0.36
Chiral centers
1.0
Largest ring
6.0
QED
0.84
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
Dopamine ¦Â-hydroxylase
Dopamine ??-hydroxylase
Dopamine ??hydroxylase
DBH
Dopamine β-hydroxylase
hydroxylase
Pathway
Metabolic Enzyme/Protease
Metabolism
Primary Target
Hydroxylases
MOA
Inhibitor
Dopamine-β-hydroxylase inhibitor
dopamine beta hydroxylase inhibitor
Dopamine-β-hydroxylase inhibitor
Member status
virtual
Source data