Identification

Generic Name
4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide
DrugBank Accession Number
DB07162
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 344.431
Monoisotopic: 344.130696594
Chemical Formula
C17H20N4O2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase JAK2Not 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 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
Indazoles / Benzenesulfonyl compounds / Organosulfonamides / Imidolactams / Pyrazoles / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds
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Substituents
Amine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group / Benzopyrazole / Heteroaromatic compound / Hydrocarbon derivative
show 15 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
KFJCXIOVAGJCKB-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20)
IUPAC Name
4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzene-1-sulfonamide
SMILES
CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C1=CC2=C(NN=C2N)C=C1

References

General References
Not Available
PubChem Compound
24963047
PubChem Substance
99443633
ChemSpider
24698486
BindingDB
50254911
ChEMBL
CHEMBL480411
ZINC
ZINC000039187976
PDBe Ligand
5B3
PDB Entries
3e64

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 Solubility0.00696 mg/mLALOGPS
logP2.75ALOGPS
logP2.59ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)10.16ChemAxon
pKa (Strongest Basic)3.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.87 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity97.08 m3·mol-1ChemAxon
Polarizability36.6 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+0.8704
Caco-2 permeable-0.5738
P-glycoprotein substrateNon-substrate0.724
P-glycoprotein inhibitor INon-inhibitor0.7472
P-glycoprotein inhibitor IINon-inhibitor0.6981
Renal organic cation transporterNon-inhibitor0.9137
CYP450 2C9 substrateNon-substrate0.7664
CYP450 2D6 substrateNon-substrate0.8263
CYP450 3A4 substrateNon-substrate0.6109
CYP450 1A2 substrateInhibitor0.5379
CYP450 2C9 inhibitorNon-inhibitor0.5445
CYP450 2D6 inhibitorNon-inhibitor0.8953
CYP450 2C19 inhibitorNon-inhibitor0.5845
CYP450 3A4 inhibitorNon-inhibitor0.558
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.591
Ames testNon AMES toxic0.6945
CarcinogenicityNon-carcinogens0.7573
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5506 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.971
hERG inhibition (predictor II)Non-inhibitor0.7524
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Sh2 domain binding
Specific Function
Non-receptor tyrosine kinase involved in various processes such as cell growth, development, differentiation or histone modifications. Mediates essential signaling events in both innate and adaptiv...
Gene Name
JAK2
Uniprot ID
O60674
Uniprot Name
Tyrosine-protein kinase JAK2
Molecular Weight
130672.475 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 21:19 / Updated at June 12, 2020 16:52