4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide
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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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein kinase JAK2 Not Available Humans - 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 show 2 more
- 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
- External Links
- PubChem Compound
- 24963047
- PubChem Substance
- 99443633
- ChemSpider
- 24698486
- BindingDB
- 50254911
- ChEMBL
- CHEMBL480411
- ZINC
- ZINC000039187976
- PDBe Ligand
- 5B3
- PDB Entries
- 3e64
Clinical Trials
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
Property Value Source Water Solubility 0.00696 mg/mL ALOGPS logP 2.75 ALOGPS logP 2.59 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 10.16 Chemaxon pKa (Strongest Basic) 3.43 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.87 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 97.08 m3·mol-1 Chemaxon Polarizability 36.6 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8704 Caco-2 permeable - 0.5738 P-glycoprotein substrate Non-substrate 0.724 P-glycoprotein inhibitor I Non-inhibitor 0.7472 P-glycoprotein inhibitor II Non-inhibitor 0.6981 Renal organic cation transporter Non-inhibitor 0.9137 CYP450 2C9 substrate Non-substrate 0.7664 CYP450 2D6 substrate Non-substrate 0.8263 CYP450 3A4 substrate Non-substrate 0.6109 CYP450 1A2 substrate Inhibitor 0.5379 CYP450 2C9 inhibitor Non-inhibitor 0.5445 CYP450 2D6 inhibitor Non-inhibitor 0.8953 CYP450 2C19 inhibitor Non-inhibitor 0.5845 CYP450 3A4 inhibitor Non-inhibitor 0.558 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.591 Ames test Non AMES toxic 0.6945 Carcinogenicity Non-carcinogens 0.7573 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5506 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.971 hERG inhibition (predictor II) Non-inhibitor 0.7524
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ab9-5191000000-8cf52b5c1e651f6b0a65 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-b562680b96d6c56713c1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0029000000-6d3c6b604a66a829bbb7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0abi-0090000000-76c52d8f2dccc9d6ffb3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00bc-6079000000-da1613fd0cdf261d2a9a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-4490000000-4e1afd7690bcd7abfd66 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-054o-9741000000-4ba9e3fb3cfb00d2857e Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.78874 predictedDeepCCS 1.0 (2019) [M+H]+ 183.14674 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.58565 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTyrosine-protein kinase JAK2
- 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
- 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