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Identification
- Generic Name
- N,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
- DrugBank Accession Number
- DB07670
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide (DB07670)
- Weight
- Average: 327.401
Monoisotopic: 327.104147493 - Chemical Formula
- C17H17N3O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UCytochrome P450 2C18 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 n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Toluenes
- Direct Parent
- N,N-disubstituted p-toluenesulfonamides
- Alternative Parents
- Phenylpyrazoles / Benzenesulfonamides / Benzenesulfonyl compounds / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group / Heteroaromatic compound / Hydrocarbon derivative / N,n-disubstituted p-toluenesulfonamide / Organic nitrogen compound show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- AJJ39UGP8V
- CAS number
- 374632-71-0
- InChI Key
- KRHPBWNETCEFGS-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3
- IUPAC Name
- N,4-dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide
- SMILES
- CN(C1=CC=NN1C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1n6b
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 0.187 mg/mL ALOGPS logP 2.76 ALOGPS logP 3.37 Chemaxon logS -3.2 ALOGPS pKa (Strongest Basic) 2.09 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 55.2 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 90.44 m3·mol-1 Chemaxon Polarizability 34.16 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 + 0.9451 Caco-2 permeable + 0.5153 P-glycoprotein substrate Non-substrate 0.8895 P-glycoprotein inhibitor I Non-inhibitor 0.754 P-glycoprotein inhibitor II Non-inhibitor 0.6469 Renal organic cation transporter Non-inhibitor 0.8331 CYP450 2C9 substrate Non-substrate 0.5749 CYP450 2D6 substrate Non-substrate 0.7889 CYP450 3A4 substrate Non-substrate 0.6238 CYP450 1A2 substrate Non-inhibitor 0.8743 CYP450 2C9 inhibitor Inhibitor 0.8343 CYP450 2D6 inhibitor Non-inhibitor 0.9537 CYP450 2C19 inhibitor Non-inhibitor 0.6002 CYP450 3A4 inhibitor Non-inhibitor 0.6474 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5057 Ames test Non AMES toxic 0.7507 Carcinogenicity Non-carcinogens 0.7983 Biodegradation Not ready biodegradable 0.9679 Rat acute toxicity 2.5863 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9456 hERG inhibition (predictor II) Non-inhibitor 0.7988
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05fu-7901000000-d6bc3ed1e5e5110b2876 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-2009000000-b4f72b9ac046118a4c0c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-0904000000-1147a5cd271f2ec33549 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0096-9607000000-cb8b34438defad4523a5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0409000000-46070ae8fd47c0a60335 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-9100000000-3590c949642dc07d67a8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-6910000000-4a2ef0c55eba67c48bee 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]- 181.1692219 predictedDarkChem Lite v0.1.0 [M-H]- 174.36945 predictedDeepCCS 1.0 (2019) [M+H]+ 182.1620219 predictedDarkChem Lite v0.1.0 [M+H]+ 176.72745 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.2990219 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.68361 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- A cytochrome P450 monooxygenase involved in retinoid metabolism. Hydroxylates all trans-retinoic acid (atRA) to 4-hydroxyretinoate and may modulate atRA signaling and clearance. Mechanistically, uses molecular oxygen inserting one oxygen atom into a substrate, and reducing the second into a water molecule, with two electrons provided by NADPH via cytochrome P450 reductase (CPR; NADPH-ferrihemoprotein reductase)
- Specific Function
- arachidonic acid epoxygenase activity
- Gene Name
- CYP2C18
- Uniprot ID
- P33260
- Uniprot Name
- Cytochrome P450 2C18
- Molecular Weight
- 55710.075 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 21:24 / Updated at June 12, 2020 16:52