4-[(6-Amino-4-Pyrimidinyl)Amino]Benzenesulfonamide

Identification

Generic Name
4-[(6-Amino-4-Pyrimidinyl)Amino]Benzenesulfonamide
DrugBank Accession Number
DB03307
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 265.292
Monoisotopic: 265.063345311
Chemical Formula
C10H11N5O2S
Synonyms
Not Available

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 / Aminopyrimidines and derivatives / Organosulfonamides / Imidolactams / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary amines / Azacyclic compounds / Primary amines
show 3 more
Substituents
Amine / Aminopyrimidine / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Heteroaromatic compound / Hydrocarbon derivative
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FVFVVRPJERUECT-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)
IUPAC Name
4-[(6-aminopyrimidin-4-yl)amino]benzene-1-sulfonamide
SMILES
NC1=NC=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=C1

References

General References
Not Available
PubChem Compound
2608
PubChem Substance
46504483
ChemSpider
2509
ZINC
ZINC000000394592
PDBe Ligand
U55
PDB Entries
1jsv

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 Solubility0.439 mg/mLALOGPS
logP-0.31ALOGPS
logP0.46Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)10.75Chemaxon
pKa (Strongest Basic)6.37Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area123.99 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity68.69 m3·mol-1Chemaxon
Polarizability25.77 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9843
Blood Brain Barrier+0.9465
Caco-2 permeable+0.7272
P-glycoprotein substrateNon-substrate0.8871
P-glycoprotein inhibitor INon-inhibitor0.9224
P-glycoprotein inhibitor IINon-inhibitor0.8951
Renal organic cation transporterNon-inhibitor0.8849
CYP450 2C9 substrateNon-substrate0.7788
CYP450 2D6 substrateNon-substrate0.8955
CYP450 3A4 substrateNon-substrate0.7714
CYP450 1A2 substrateNon-inhibitor0.8743
CYP450 2C9 inhibitorNon-inhibitor0.9078
CYP450 2D6 inhibitorNon-inhibitor0.9229
CYP450 2C19 inhibitorNon-inhibitor0.9502
CYP450 3A4 inhibitorNon-inhibitor0.8067
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7913
Ames testNon AMES toxic0.85
CarcinogenicityNon-carcinogens0.932
BiodegradationNot ready biodegradable0.995
Rat acute toxicity1.7662 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9595
hERG inhibition (predictor II)Non-inhibitor0.8366
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-MSsplash10-00y1-2960000000-03e5d5e2642eeff100b9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-e5802e073bd84cc20fa5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-597131fc8934c0ab8fb6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-57bbf60c6b367cadb271
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01vk-2890000000-bee072d6e71f56e3f749
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-256e3a754f622e10ffe2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1910000000-c1547d539a757a831e7e
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]-161.6396
predicted
DeepCCS 1.0 (2019)
[M+H]+163.99763
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.09082
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
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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52