Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
- DrugBank Accession Number
- DB07739
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE (DB07739)
- Weight
- Average: 330.441
Monoisotopic: 330.087197447 - Chemical Formula
- C14H19FN2O2S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UPhenylethanolamine N-methyltransferase 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
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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 tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Tetrahydroisoquinolines
- Sub Class
- Not Available
- Direct Parent
- Tetrahydroisoquinolines
- Alternative Parents
- Aralkylamines / Thiomorpholines / Organosulfonamides / Benzenoids / Sulfonyls / Dialkylthioethers / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organofluorides show 3 more
- Substituents
- 1,4-thiazinane / Alkyl fluoride / Alkyl halide / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylthioether / Hydrocarbon derivative show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organofluorine compound, sulfonamide, thiomorpholines, isoquinolines (CHEBI:42359)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SBUKSNPHYWXCDG-CYBMUJFWSA-N
- InChI
- InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1
- IUPAC Name
- (3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
- SMILES
- [H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)N1CCSCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11485425
- PubChem Substance
- 99444210
- ChemSpider
- 9660244
- BindingDB
- 50163110
- ChEMBL
- CHEMBL177749
- ZINC
- ZINC000013581950
- PDBe Ligand
- F21
- PDB Entries
- 2g72 / 2opb
Clinical Trials
- Clinical Trials
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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 0.361 mg/mL ALOGPS logP 1.1 ALOGPS logP 1.25 Chemaxon logS -3 ALOGPS pKa (Strongest Basic) 6.92 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.41 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 84.2 m3·mol-1 Chemaxon Polarizability 33.25 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
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9821 Caco-2 permeable - 0.6469 P-glycoprotein substrate Substrate 0.6252 P-glycoprotein inhibitor I Inhibitor 0.6437 P-glycoprotein inhibitor II Inhibitor 0.7456 Renal organic cation transporter Non-inhibitor 0.6046 CYP450 2C9 substrate Non-substrate 0.6766 CYP450 2D6 substrate Non-substrate 0.7707 CYP450 3A4 substrate Non-substrate 0.5912 CYP450 1A2 substrate Non-inhibitor 0.7642 CYP450 2C9 inhibitor Non-inhibitor 0.8618 CYP450 2D6 inhibitor Non-inhibitor 0.537 CYP450 2C19 inhibitor Inhibitor 0.616 CYP450 3A4 inhibitor Inhibitor 0.6812 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7041 Ames test Non AMES toxic 0.6474 Carcinogenicity Non-carcinogens 0.8659 Biodegradation Not ready biodegradable 0.9844 Rat acute toxicity 2.6055 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6611 hERG inhibition (predictor II) Inhibitor 0.5228
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0029000000-756e1a8c1e51a58b8a6b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-016r-9006000000-cebe867d8c9b912a3de0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9000000000-2cec5f4542eb1170c925 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0149000000-de97b12eed17b02bdacf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-6942000000-070e531f62c2c3241b25 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ik9-1759000000-a0d3cafff9688e9dda04 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]- 165.003 predictedDeepCCS 1.0 (2019) [M+H]+ 167.36098 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.41197 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the transmethylation of nonepinephrine (noradrenaline) to form epinephrine (adrenaline), using S-adenosyl-L-methionine as the methyl donor (PubMed:20496117). Other substrates include phenylethanolamine and octopamine (PubMed:16277617, PubMed:16363801, PubMed:8812853). Also methylates normetanephrine (By similarity)
- Specific Function
- phenylethanolamine N-methyltransferase activity
- Gene Name
- PNMT
- Uniprot ID
- P11086
- Uniprot Name
- Phenylethanolamine N-methyltransferase
- Molecular Weight
- 30854.745 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 21:25 / Updated at June 12, 2020 16:52