N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide
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Identification
- Generic Name
- N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide
- DrugBank Accession Number
- DB07369
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 455.957
Monoisotopic: 455.107039982 - Chemical Formula
- C23H22ClN3O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHepatocyte growth factor receptor 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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Sulfanilides
- Direct Parent
- Sulfanilides
- Alternative Parents
- Indoles and derivatives / Chlorobenzenes / Substituted pyrroles / Organosulfonamides / Aryl chlorides / Heteroaromatic compounds / Aminosulfonyl compounds / N-acylimines / Carboxylic acids and derivatives / Azacyclic compounds show 5 more
- Substituents
- Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Carbonyl group / Carboxylic acid derivative / Chlorobenzene / Halobenzene / Heteroaromatic compound show 20 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
- YMJLSOJLEXWATP-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H22ClN3O3S/c1-13-14(2)22(25-15(13)3)12-20-19-11-18(8-9-21(19)26-23(20)28)31(29,30)27(4)17-7-5-6-16(24)10-17/h5-11,25H,12H2,1-4H3
- IUPAC Name
- N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide
- SMILES
- CN(C1=CC(Cl)=CC=C1)S(=O)(=O)C1=CC2=C(CC3=C(C)C(C)=C(C)N3)C(=O)N=C2C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17749728
- PubChem Substance
- 99443840
- ChemSpider
- 22376526
- ZINC
- ZINC000016052528
- PDBe Ligand
- AM8
- PDB Entries
- 2rfs
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 0.00114 mg/mL ALOGPS logP 3.5 ALOGPS logP 3.77 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 18.21 Chemaxon pKa (Strongest Basic) -0.061 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 82.6 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 126.45 m3·mol-1 Chemaxon Polarizability 47.22 Å3 Chemaxon Number of Rings 4 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 + 0.7585 Caco-2 permeable - 0.5716 P-glycoprotein substrate Non-substrate 0.5932 P-glycoprotein inhibitor I Non-inhibitor 0.6617 P-glycoprotein inhibitor II Inhibitor 0.7866 Renal organic cation transporter Non-inhibitor 0.7026 CYP450 2C9 substrate Non-substrate 0.5148 CYP450 2D6 substrate Non-substrate 0.8064 CYP450 3A4 substrate Substrate 0.612 CYP450 1A2 substrate Non-inhibitor 0.5563 CYP450 2C9 inhibitor Inhibitor 0.6619 CYP450 2D6 inhibitor Non-inhibitor 0.7758 CYP450 2C19 inhibitor Inhibitor 0.5771 CYP450 3A4 inhibitor Inhibitor 0.9319 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9363 Ames test Non AMES toxic 0.6161 Carcinogenicity Non-carcinogens 0.6676 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6797 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9737 hERG inhibition (predictor II) Non-inhibitor 0.8648
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0003900000-64d4fcd31473426e6c82 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0001900000-7ec686fb03d2866b71e7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0zgi-4614900000-1aca8af093219b514529 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-066r-0329300000-3e652988a0735b391cde Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pbl-0960300000-8b82013f5954f123ec70 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9610000000-37cd8e06421a43bc370b 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]- 195.98589 predictedDeepCCS 1.0 (2019) [M+H]+ 198.38144 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.29396 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHepatocyte growth factor receptor
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein tyrosine kinase activity
- Specific Function
- Receptor tyrosine kinase that transduces signals from the extracellular matrix into the cytoplasm by binding to hepatocyte growth factor/HGF ligand. Regulates many physiological processes including...
- Gene Name
- MET
- Uniprot ID
- P08581
- Uniprot Name
- Hepatocyte growth factor receptor
- Molecular Weight
- 155540.035 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 21:20 / Updated at June 12, 2020 16:52