N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
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Identification
- Generic Name
- N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
- DrugBank Accession Number
- DB08631
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 322.81
Monoisotopic: 322.054276131 - Chemical Formula
- C15H15ClN2O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
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
- 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
- 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
- Sulfanilides / Chlorobenzenes / Aralkylamines / Organosulfonamides / Aryl chlorides / Aminosulfonyl compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organochlorides show 2 more
- Substituents
- Amine / Aminosulfonyl compound / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene / Halobenzene show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UVSIFVBCHJEYJP-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2
- IUPAC Name
- N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
- SMILES
- ClC1=CC=C(NS(=O)(=O)C2=CC=C3CCNCC3=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 12606920
- PubChem Substance
- 99445102
- ChemSpider
- 14714386
- BindingDB
- 50061310
- ChEMBL
- CHEMBL286497
- ZINC
- ZINC000013766750
- PDBe Ligand
- TMJ
- PDB Entries
- 2ony / 2onz
Clinical Trials
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 0.0137 mg/mL ALOGPS logP 2.38 ALOGPS logP 1.93 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 7.69 Chemaxon pKa (Strongest Basic) 8.59 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.2 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 84.25 m3·mol-1 Chemaxon Polarizability 31.66 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 + 0.9943 Blood Brain Barrier + 0.9158 Caco-2 permeable - 0.5895 P-glycoprotein substrate Substrate 0.5637 P-glycoprotein inhibitor I Non-inhibitor 0.645 P-glycoprotein inhibitor II Non-inhibitor 0.6786 Renal organic cation transporter Non-inhibitor 0.6658 CYP450 2C9 substrate Non-substrate 0.757 CYP450 2D6 substrate Non-substrate 0.8048 CYP450 3A4 substrate Non-substrate 0.5522 CYP450 1A2 substrate Inhibitor 0.857 CYP450 2C9 inhibitor Non-inhibitor 0.5151 CYP450 2D6 inhibitor Non-inhibitor 0.5501 CYP450 2C19 inhibitor Inhibitor 0.7639 CYP450 3A4 inhibitor Non-inhibitor 0.5126 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8938 Ames test Non AMES toxic 0.6811 Carcinogenicity Non-carcinogens 0.8345 Biodegradation Not ready biodegradable 0.9964 Rat acute toxicity 2.3864 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5715 hERG inhibition (predictor II) Non-inhibitor 0.5753
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0901000000-6aba80c7c2520ce9b001 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-007k-0902000000-ae26a89455df93f27074 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-62ef76edbd10e0972ed7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0109000000-0b419e48412b6ad23482 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02tc-3901000000-904cee6edd47a848f747 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-7900000000-06140784ea97f058726e 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]- 170.529 predictedDeepCCS 1.0 (2019) [M+H]+ 172.88701 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.98018 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPhenylethanolamine N-methyltransferase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phenylethanolamine n-methyltransferase activity
- Specific Function
- Converts noradrenaline to adrenaline.
- 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 21:33 / Updated at June 12, 2020 16:52