NAV

4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide

Identification

Generic Name
4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide
DrugBank Accession Number
DB08134
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 284.722
Monoisotopic: 284.013473949
Chemical Formula
C10H9ClN4O2S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not 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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Benzenesulfonyl compounds / Aniline and substituted anilines / Aminopyrazines / Organosulfonamides / Imidolactams / Aryl chlorides / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary amines / Azacyclic compounds
show 4 more
Substituents
Amine / Aminopyrazine / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenesulfonamide / Benzenesulfonyl group
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
RMT3PKK7NW
CAS number
Not Available
InChI Key
RSNSGNZRUMHXAY-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(15-9)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H,14,15)(H2,12,16,17)
IUPAC Name
4-[(6-chloropyrazin-2-yl)amino]benzene-1-sulfonamide
SMILES
NS(=O)(=O)C1=CC=C(NC2=NC(Cl)=CN=C2)C=C1

References

General References
Not Available
PubChem Compound
9994066
PubChem Substance
99444605
ChemSpider
8169648
BindingDB
24631
ChEMBL
CHEMBL487738
ZINC
ZINC000016052861
PDBe Ligand
LZ4
PDB Entries
2vtj

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 Solubility0.12 mg/mLALOGPS
logP1.04ALOGPS
logP1Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.74Chemaxon
pKa (Strongest Basic)0.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area97.97 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity68.57 m3·mol-1Chemaxon
Polarizability26.28 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.988
Blood Brain Barrier+0.894
Caco-2 permeable+0.6508
P-glycoprotein substrateNon-substrate0.8392
P-glycoprotein inhibitor INon-inhibitor0.9118
P-glycoprotein inhibitor IINon-inhibitor0.9671
Renal organic cation transporterNon-inhibitor0.8743
CYP450 2C9 substrateNon-substrate0.8393
CYP450 2D6 substrateNon-substrate0.8523
CYP450 3A4 substrateNon-substrate0.7192
CYP450 1A2 substrateNon-inhibitor0.8447
CYP450 2C9 inhibitorNon-inhibitor0.8558
CYP450 2D6 inhibitorNon-inhibitor0.8441
CYP450 2C19 inhibitorNon-inhibitor0.8431
CYP450 3A4 inhibitorNon-inhibitor0.8555
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6429
Ames testNon AMES toxic0.8945
CarcinogenicityNon-carcinogens0.8843
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2335 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9126
hERG inhibition (predictor II)Non-inhibitor0.8602
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-MSsplash10-00di-4890000000-a35cacece0e87a0ca405
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-908ad93f6ef9cebfa6be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-4090000000-fcf22dcf2f2f62fad464
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-4e914c1f72fb7c634bad
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9030000000-a8e6f9cd7aa9bfea8c35
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5a-2950000000-8a97770645ab83337173
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-aab0c8e7e0a7abec24bf
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]-153.8629
predicted
DeepCCS 1.0 (2019)
[M+H]+156.25848
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.30035
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
Molecular Weight
33929.215 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 21:28 / Updated at June 12, 2020 16:52