Nepicastat

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Nepicastat
Accession Number
DB12979
Type
Small Molecule
Groups
Investigational
Description

Nepicastat has been investigated for the treatment of Cocaine Dependence and Posttraumatic Stress Disorder.

Structure
Thumb
Synonyms
  • (S)-5-aminomethyl-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydroimidazole-2-thione
  • Nepicastat
  • Népicastat
  • Nepicastatum
External IDs
RS-25560-197 / SYN-117 / SYN117
Categories
UNII
VPG12K4540
CAS number
173997-05-2
Weight
Average: 295.35
Monoisotopic: 295.095474995
Chemical Formula
C14H15F2N3S
InChI Key
YZZVIKDAOTXDEB-JTQLQIEISA-N
InChI
InChI=1S/C14H15F2N3S/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)/t10-/m0/s1
IUPAC Name
5-(aminomethyl)-1-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1H-imidazole-2-thione
SMILES
NCC1=CNC(=S)N1[C@H]1CCC2=C(C1)C=C(F)C=C2F

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9796181
PubChem Substance
347829118
ChemSpider
7971947
ChEBI
139334
ChEMBL
CHEMBL1188395
ZINC
ZINC000003936852
Wikipedia
Nepicastat

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentDependence, Cocaine1
2CompletedTreatmentDependence, Cocaine1
2CompletedTreatmentPost Traumatic Stress Disorder (PTSD)1
2WithdrawnTreatmentPost Traumatic Stress Disorder (PTSD)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.062 mg/mLALOGPS
logP1.65ALOGPS
logP2.64ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)10.3ChemAxon
pKa (Strongest Basic)8.28ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.29 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.63 m3·mol-1ChemAxon
Polarizability28.72 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Tetralins
Sub Class
Not Available
Direct Parent
Tetralins
Alternative Parents
Aralkylamines / N-substituted imidazoles / Imidazolethiones / Aryl fluorides / Heteroaromatic compounds / Thioureas / Azacyclic compounds / Organofluorides / Monoalkylamines / Hydrocarbon derivatives
Substituents
Tetralin / Aralkylamine / Aryl fluoride / Aryl halide / Imidazole-2-thione / N-substituted imidazole / Heteroaromatic compound / Azole / Imidazole / Thiourea
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 19:45 / Updated on March 01, 2020 21:22

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