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
Structure for Nepicastat (DB12979)
- 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
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- PubChem Compound
- 9796181
- PubChem Substance
- 347829118
- ChemSpider
- 7971947
- ChEBI
- 139334
- ChEMBL
- CHEMBL1188395
- ZINC
- ZINC000003936852
- Wikipedia
- Nepicastat
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Dependence, Cocaine 1 2 Completed Treatment Post Traumatic Stress Disorder (PTSD) 1 2 Withdrawn Treatment Post Traumatic Stress Disorder (PTSD) 1 1, 2 Completed Treatment Dependence, Cocaine 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
Property Value Source Water Solubility 0.062 mg/mL ALOGPS logP 1.65 ALOGPS logP 2.64 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 10.3 Chemaxon pKa (Strongest Basic) 8.28 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 41.29 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 79.63 m3·mol-1 Chemaxon Polarizability 28.72 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 21, 2016 01:45 / Updated at June 12, 2020 16:53