NAV

UK-390957

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

Identification

Generic Name
UK-390957
DrugBank Accession Number
DB11719
Background

UK-390,957 has been used in trials studying the treatment of Ejaculation.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 352.47
Monoisotopic: 352.09153486
Chemical Formula
C16H20N2O3S2
Synonyms
Not Available
External IDs
  • UK-390,957
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylethers
Direct Parent
Diphenylethers
Alternative Parents
Diarylethers / Benzenesulfonamides / Benzenesulfonyl compounds / Thiophenol ethers / Benzylamines / Phenol ethers / Phenoxy compounds / Phenylmethylamines / Aralkylamines / Alkylarylthioethers
show 6 more
Substituents
Alkylarylthioether / Amine / Aminosulfonyl compound / Aralkylamine / Aromatic homomonocyclic compound / Aryl thioether / Benzenesulfonamide / Benzenesulfonyl group / Benzylamine / Diaryl ether
show 21 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
W26I0D1D6J
CAS number
934301-71-0
InChI Key
VCNSPGHSQPMCFF-UHFFFAOYSA-N
InChI
InChI=1S/C16H20N2O3S2/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)21-13-4-6-14(22-3)7-5-13/h4-10H,11H2,1-3H3,(H2,17,19,20)
IUPAC Name
3-[(dimethylamino)methyl]-4-[4-(methylsulfanyl)phenoxy]benzene-1-sulfonamide
SMILES
CSC1=CC=C(OC2=CC=C(C=C2CN(C)C)S(N)(=O)=O)C=C1

References

General References
Not Available
PubChem Compound
9884876
PubChem Substance
347828082
ChemSpider
8060550
BindingDB
50263966
ChEMBL
CHEMBL505147
ZINC
ZINC000000593140

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2, 3CompletedTreatmentEjaculation4

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 Solubility0.0275 mg/mLALOGPS
logP2.72ALOGPS
logP2.65Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.35Chemaxon
pKa (Strongest Basic)7.27Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area72.63 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity95.76 m3·mol-1Chemaxon
Polarizability36.57 Å3Chemaxon
Number of Rings2Chemaxon
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/MSsplash10-0f79-0009000000-8f93e5d9972f095551eb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2009000000-2f81b5bad59bb1d7aab8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-0019000000-43a044f8450903c6483b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2119000000-06a4587e8caf18310b77
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q0-0691000000-c73be906e4959210419d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004s-9330000000-8f06db37c9c0af182561
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]-201.7476217
predicted
DarkChem Lite v0.1.0
[M-H]-179.84195
predicted
DeepCCS 1.0 (2019)
[M+H]+202.4525217
predicted
DarkChem Lite v0.1.0
[M+H]+182.27568
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.8435217
predicted
DarkChem Lite v0.1.0
[M+Na]+190.63852
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:42 / Updated at June 12, 2020 16:53