NAV

Sulbentine

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

Identification

Generic Name
Sulbentine
DrugBank Accession Number
DB13671
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 314.47
Monoisotopic: 314.091140936
Chemical Formula
C17H18N2S2
Synonyms
  • Sulbentine
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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

ATC Codes
D01AE09 — Sulbentine
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzylamines
Direct Parent
Benzylamines
Alternative Parents
Thiadiazinanes / Cyclic dithiocarbamic acid esters / Thiohemiaminal derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Azacycle / Benzylamine / Cyclic dithiocarbamic acid ester / Dithiocarbamic acid ester / Hemithioaminal / Hydrocarbon derivative / Organic nitrogen compound / Organoheterocyclic compound / Organonitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aromatic amine (CHEBI:31477)
Affected organisms
Not Available

Chemical Identifiers

UNII
D0NR12WK9J
CAS number
350-12-9
InChI Key
QFVAWNPSRQWSDU-UHFFFAOYSA-N
InChI
InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2
IUPAC Name
3,5-dibenzyl-1,3,5-thiadiazinane-2-thione
SMILES
S=C1SCN(CC2=CC=CC=C2)CN1CC1=CC=CC=C1

References

General References
Not Available
KEGG Compound
C12767
ChemSpider
61005
BindingDB
50084132
ChEBI
31477
ChEMBL
CHEMBL151803
ZINC
ZINC000019909326
Wikipedia
Sulbentine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00736 mg/mLALOGPS
logP3.4ALOGPS
logP4.73Chemaxon
logS-4.6ALOGPS
pKa (Strongest Basic)3.95Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area6.48 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity95.4 m3·mol-1Chemaxon
Polarizability34.62 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
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/MSsplash10-014i-0009000000-acf86ebadcaa9c4c46b1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0219000000-b03a92678c9af291138d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1109000000-ade99278c43712578fa8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dj-8907000000-970f99ae990d8368fd12
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-199c97909b43f17ee994
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0592-4920000000-09e4054cb46edeb72835
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]-159.78426
predicted
DeepCCS 1.0 (2019)
[M+H]+162.14227
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.23541
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:46 / Updated at February 21, 2021 18:54