N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide
Explore a selection of our essential drug information below, or:
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
Structure for N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide (DB07369)
- Weight
- Average: 455.957
Monoisotopic: 455.107039982 - Chemical Formula
- C23H22ClN3O3S
- 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 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
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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 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
- 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 0.00114 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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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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 proliferation, scattering, morphogenesis and survival. Ligand binding at the cell surface induces autophosphorylation of MET on its intracellular domain that provides docking sites for downstream signaling molecules. Following activation by ligand, interacts with the PI3-kinase subunit PIK3R1, PLCG1, SRC, GRB2, STAT3 or the adapter GAB1. Recruitment of these downstream effectors by MET leads to the activation of several signaling cascades including the RAS-ERK, PI3 kinase-AKT, or PLCgamma-PKC. The RAS-ERK activation is associated with the morphogenetic effects while PI3K/AKT coordinates prosurvival effects. During embryonic development, MET signaling plays a role in gastrulation, development and migration of neuronal precursors, angiogenesis and kidney formation. During skeletal muscle development, it is crucial for the migration of muscle progenitor cells and for the proliferation of secondary myoblasts (By similarity). In adults, participates in wound healing as well as organ regeneration and tissue remodeling. Promotes also differentiation and proliferation of hematopoietic cells. May regulate cortical bone osteogenesis (By similarity)
- Specific Function
- Atp binding
- 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