NAV

(3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline

Identification

Generic Name
(3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline
DrugBank Accession Number
DB07016
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 211.281
Monoisotopic: 211.066699355
Chemical Formula
C10H13NO2S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProthrombinNot AvailableHumans
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Hydroquinolines
Direct Parent
Hydroquinolines
Alternative Parents
Secondary alkylarylamines / Aralkylamines / Benzenoids / Azacyclic compounds / Organosulfur compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VVVJJANGXMGMGC-SSDOTTSWSA-N
InChI
InChI=1S/C10H13NO2S/c1-7-5-8-3-2-4-9(14(12)13)10(8)11-6-7/h2-4,7,11,14H,5-6H2,1H3/t7-/m1/s1
IUPAC Name
(3R)-3-methyl-8-sulfonyl-1,2,3,4-tetrahydroquinoline
SMILES
[H][C@]1(C)CNC2=C(C1)C=CC=C2S(=O)=O

References

General References
Not Available
PubChem Compound
52942975
PubChem Substance
99443487
ChemSpider
25057336
ZINC
ZINC000053683775
PDBe Ligand
34T

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.506 mg/mLALOGPS
logP1.03ALOGPS
logP1.54Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)5.83Chemaxon
pKa (Strongest Basic)2.71Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area46.17 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity57.49 m3·mol-1Chemaxon
Polarizability22.02 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9713
Caco-2 permeable-0.5076
P-glycoprotein substrateNon-substrate0.7335
P-glycoprotein inhibitor INon-inhibitor0.743
P-glycoprotein inhibitor IINon-inhibitor0.9476
Renal organic cation transporterNon-inhibitor0.7406
CYP450 2C9 substrateNon-substrate0.7233
CYP450 2D6 substrateNon-substrate0.736
CYP450 3A4 substrateNon-substrate0.6115
CYP450 1A2 substrateInhibitor0.5787
CYP450 2C9 inhibitorNon-inhibitor0.5762
CYP450 2D6 inhibitorNon-inhibitor0.7573
CYP450 2C19 inhibitorInhibitor0.5352
CYP450 3A4 inhibitorInhibitor0.5609
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6795
Ames testNon AMES toxic0.6283
CarcinogenicityNon-carcinogens0.7882
BiodegradationNot ready biodegradable0.8459
Rat acute toxicity2.2953 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8622
hERG inhibition (predictor II)Non-inhibitor0.7154
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-0900000000-defeb807f4d3e43d603c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0960000000-fee6cd36e3a5a20e4827
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-9b5b3738f643d6d0c1bd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ow-0930000000-4aa89abf102ccdbef375
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dm-5900000000-753c2bc5efd24f8d0e0c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9100000000-fc0deb065d5dee44a2f1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-1900000000-1ffc755d8c3b948679d1
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]-139.2436
predicted
DeepCCS 1.0 (2019)
[M+H]+141.63918
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.67357
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52