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
- Clinical Trials
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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
- 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 proteins. Participates in Wnt signaling (By similarity). Phosphorylates COL4A3BP/CERT, MTA1 and SMAD3. SMAD3 phosphorylation promotes its ligand-dependent ubiquitination and subsequent proteasome degradation, thus inhibiting SMAD3-mediated TGF-beta responses. Hyperphosphorylation of the serine-repeat motif of COL4A3BP/CERT leads to its inactivation by dissociation from the Golgi complex, thus down-regulating ER-to-Golgi transport of ceramide and sphingomyelin synthesis. Triggers PER1 proteasomal degradation probably through phosphorylation (PubMed:15077195, PubMed:15917222, PubMed:18794808, PubMed:19005213). Involved in brain development and vesicular trafficking and neurotransmitter releasing from small synaptic vesicles. Regulates fast synaptic transmission mediated by glutamate (By similarity). Involved in regulation of reactive oxygen species (ROS) levels (PubMed:37099597)
- Specific Function
- ATP binding
- 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