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
Structure for (3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline (DB07016)
- Weight
- Average: 211.281
Monoisotopic: 211.066699355 - Chemical Formula
- C10H13NO2S
- Synonyms
- Not Available
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
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Not Available
- Mechanism of action
Target Actions Organism UProthrombin Not Available Humans - 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. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
- External Links
- PubChem Compound
- 52942975
- PubChem Substance
- 99443487
- ChemSpider
- 25057336
- ZINC
- ZINC000053683775
- PDBe Ligand
- 34T
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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
Property Value Source Water Solubility 0.506 mg/mL ALOGPS logP 1.03 ALOGPS logP 1.54 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 5.83 Chemaxon pKa (Strongest Basic) 2.71 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 46.17 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 57.49 m3·mol-1 Chemaxon Polarizability 22.02 Å3 Chemaxon Number of Rings 2 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
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9713 Caco-2 permeable - 0.5076 P-glycoprotein substrate Non-substrate 0.7335 P-glycoprotein inhibitor I Non-inhibitor 0.743 P-glycoprotein inhibitor II Non-inhibitor 0.9476 Renal organic cation transporter Non-inhibitor 0.7406 CYP450 2C9 substrate Non-substrate 0.7233 CYP450 2D6 substrate Non-substrate 0.736 CYP450 3A4 substrate Non-substrate 0.6115 CYP450 1A2 substrate Inhibitor 0.5787 CYP450 2C9 inhibitor Non-inhibitor 0.5762 CYP450 2D6 inhibitor Non-inhibitor 0.7573 CYP450 2C19 inhibitor Inhibitor 0.5352 CYP450 3A4 inhibitor Inhibitor 0.5609 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6795 Ames test Non AMES toxic 0.6283 Carcinogenicity Non-carcinogens 0.7882 Biodegradation Not ready biodegradable 0.8459 Rat acute toxicity 2.2953 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8622 hERG inhibition (predictor II) Non-inhibitor 0.7154
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-0900000000-defeb807f4d3e43d603c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01ot-0960000000-fee6cd36e3a5a20e4827 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-9b5b3738f643d6d0c1bd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01ow-0930000000-4aa89abf102ccdbef375 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dm-5900000000-753c2bc5efd24f8d0e0c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9100000000-fc0deb065d5dee44a2f1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-1900000000-1ffc755d8c3b948679d1 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.2436 predictedDeepCCS 1.0 (2019) [M+H]+ 141.63918 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.67357 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- 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