4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide

Identification

Name
4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide
Accession Number
DB07162
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 344.431
Monoisotopic: 344.130696594
Chemical Formula
C17H20N4O2S
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase JAK2Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24963047
PubChem Substance
99443633
ChemSpider
24698486
BindingDB
50254911
ChEMBL
CHEMBL480411
HET
5B3
PDB Entries
3e64

Clinical Trials

Clinical Trials
Not Available

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)2.93ChemAxon
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

Taxonomy

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
show 2 more
Substituents
Benzenesulfonamide / Benzopyrazole / Indazole / Benzenesulfonyl group / Organosulfonic acid amide / Imidolactam / Azole / Pyrazole / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:19 / Updated on December 01, 2017 15:47