NAV

Nepicastat

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

Identification

Generic Name
Nepicastat
DrugBank Accession Number
DB12979
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 295.35
Monoisotopic: 295.095474995
Chemical Formula
C14H15F2N3S
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
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
VPG12K4540
CAS number
173997-05-2
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

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentDependence, Cocaine1
2CompletedTreatmentPost Traumatic Stress Disorder (PTSD)1
2WithdrawnTreatmentPost Traumatic Stress Disorder (PTSD)1
1RecruitingTreatmentUlcerative Colitis1
1, 2CompletedTreatmentDependence, Cocaine1

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/MSsplash10-002b-0090000000-a02ad969e31290119faf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-6290000000-08afb46e76c71d6f2729
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01px-1090000000-89d5de08a1e1a3f08686
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0090000000-2aa04f203573bce7c221
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0301-0690000000-bc0d86ae28d72ecb1ff3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9110000000-d9559ac7d00dffea00a6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-163.33934
predicted
DeepCCS 1.0 (2019)
[M+H]+165.69734
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.88445
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:45 / Updated at June 12, 2020 16:53