N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide
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Identification
- Generic Name
- N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide
- DrugBank Accession Number
- DB03693
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 285.75
Monoisotopic: 285.03387504 - Chemical Formula
- C11H12ClN3O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCasein kinase I isoform gamma-2 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoquinolines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Isoquinolines and derivatives
- Alternative Parents
- Pyridines and derivatives / Organosulfonamides / Benzenoids / Aryl chlorides / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds / Organochlorides / Organic oxides show 2 more
- Substituents
- Amine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Isoquinoline show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- sulfonamide, organochlorine compound, primary amino compound, isoquinolines (CHEBI:47322)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3IE84W82O5
- CAS number
- Not Available
- InChI Key
- OGKYMFFYOWUTKV-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2
- IUPAC Name
- N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide
- SMILES
- NCCNS(=O)(=O)C1=CC=C(Cl)C2=C1C=NC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 129236
- PubChem Substance
- 46505981
- ChemSpider
- 114477
- BindingDB
- 92674
- ChEBI
- 47322
- ChEMBL
- CHEMBL489157
- ZINC
- ZINC000006415144
- PDBe Ligand
- CKI
- PDB Entries
- 2csn / 3q2j / 3q2m / 4xhl
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 0.184 mg/mL ALOGPS logP 0.12 ALOGPS logP -0.1 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 9.56 Chemaxon pKa (Strongest Basic) 8.92 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 85.08 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 70.16 m3·mol-1 Chemaxon Polarizability 27.46 Å3 Chemaxon Number of Rings 2 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 + 0.9903 Blood Brain Barrier + 0.853 Caco-2 permeable - 0.6222 P-glycoprotein substrate Non-substrate 0.5199 P-glycoprotein inhibitor I Non-inhibitor 0.8092 P-glycoprotein inhibitor II Non-inhibitor 0.944 Renal organic cation transporter Non-inhibitor 0.6884 CYP450 2C9 substrate Non-substrate 0.8602 CYP450 2D6 substrate Non-substrate 0.8107 CYP450 3A4 substrate Non-substrate 0.5875 CYP450 1A2 substrate Inhibitor 0.6434 CYP450 2C9 inhibitor Non-inhibitor 0.8076 CYP450 2D6 inhibitor Inhibitor 0.8536 CYP450 2C19 inhibitor Inhibitor 0.5541 CYP450 3A4 inhibitor Non-inhibitor 0.6111 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6802 Ames test Non AMES toxic 0.696 Carcinogenicity Non-carcinogens 0.8043 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4288 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6713 hERG inhibition (predictor II) Non-inhibitor 0.6374
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9030000000-ecce9672f049a36e2bbe Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-7b28f51067d54995977c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-0090000000-6de98cc2f2bac5742440 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002r-1290000000-ed861e6647c6a2f3ab22 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-6290000000-7270159e204f3a852377 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-4390000000-e776cde4696a6c2143a7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-9100000000-48db1d9d4d2cad5d7018 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]- 157.07213 predictedDeepCCS 1.0 (2019) [M+H]+ 159.4301 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.52327 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCasein kinase I isoform gamma-2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase. Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. It can phosphorylate a large number of ...
- Gene Name
- CSNK1G2
- Uniprot ID
- P78368
- Uniprot Name
- Casein kinase I isoform gamma-2
- Molecular Weight
- 47456.89 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52