NAV

N,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide

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
3D
Similar Structures
Weight
Average: 327.401
Monoisotopic: 327.104147493
Chemical Formula
C17H17N3O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCytochrome P450 2C18Not AvailableHumans
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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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
PubChem Compound
447297
PubChem Substance
99444141
ChemSpider
394432
BindingDB
50105824
ChEMBL
CHEMBL332958
PDBe Ligand
DMZ
PDB Entries
1n6b

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.187 mg/mLALOGPS
logP2.76ALOGPS
logP3.37Chemaxon
logS-3.2ALOGPS
pKa (Strongest Basic)2.09Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area55.2 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity90.44 m3·mol-1Chemaxon
Polarizability34.16 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9451
Caco-2 permeable+0.5153
P-glycoprotein substrateNon-substrate0.8895
P-glycoprotein inhibitor INon-inhibitor0.754
P-glycoprotein inhibitor IINon-inhibitor0.6469
Renal organic cation transporterNon-inhibitor0.8331
CYP450 2C9 substrateNon-substrate0.5749
CYP450 2D6 substrateNon-substrate0.7889
CYP450 3A4 substrateNon-substrate0.6238
CYP450 1A2 substrateNon-inhibitor0.8743
CYP450 2C9 inhibitorInhibitor0.8343
CYP450 2D6 inhibitorNon-inhibitor0.9537
CYP450 2C19 inhibitorNon-inhibitor0.6002
CYP450 3A4 inhibitorNon-inhibitor0.6474
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5057
Ames testNon AMES toxic0.7507
CarcinogenicityNon-carcinogens0.7983
BiodegradationNot ready biodegradable0.9679
Rat acute toxicity2.5863 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9456
hERG inhibition (predictor II)Non-inhibitor0.7988
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05fu-7901000000-d6bc3ed1e5e5110b2876
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-2009000000-b4f72b9ac046118a4c0c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0904000000-1147a5cd271f2ec33549
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0096-9607000000-cb8b34438defad4523a5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0409000000-46070ae8fd47c0a60335
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-9100000000-3590c949642dc07d67a8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-6910000000-4a2ef0c55eba67c48bee
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.1692219
predicted
DarkChem Lite v0.1.0
[M-H]-174.36945
predicted
DeepCCS 1.0 (2019)
[M+H]+182.1620219
predicted
DarkChem Lite v0.1.0
[M+H]+176.72745
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.2990219
predicted
DarkChem Lite v0.1.0
[M+Na]+183.68361
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cytochrome P450 2C18
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Steroid hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally un...
Gene Name
CYP2C18
Uniprot ID
P33260
Uniprot Name
Cytochrome P450 2C18
Molecular Weight
55710.075 Da
References
  1. 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