N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide

Identification

Name
N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide
Accession Number
DB03693  (EXPT00931)
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: 285.75
Monoisotopic: 285.03387504
Chemical Formula
C11H12ClN3O2S
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCasein kinase I isoform gamma-2Not 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
129236
PubChem Substance
46505981
ChemSpider
114477
BindingDB
92674
ChEBI
47322
ChEMBL
CHEMBL489157
HET
CKI
PDB Entries
2csn / 3q2j / 3q2m / 4xhl

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 Solubility0.184 mg/mLALOGPS
logP0.12ALOGPS
logP-0.1ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)9.56ChemAxon
pKa (Strongest Basic)8.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.08 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity70.16 m3·mol-1ChemAxon
Polarizability27.46 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9903
Blood Brain Barrier+0.853
Caco-2 permeable-0.6222
P-glycoprotein substrateNon-substrate0.5199
P-glycoprotein inhibitor INon-inhibitor0.8092
P-glycoprotein inhibitor IINon-inhibitor0.944
Renal organic cation transporterNon-inhibitor0.6884
CYP450 2C9 substrateNon-substrate0.8602
CYP450 2D6 substrateNon-substrate0.8107
CYP450 3A4 substrateNon-substrate0.5875
CYP450 1A2 substrateInhibitor0.6434
CYP450 2C9 inhibitorNon-inhibitor0.8076
CYP450 2D6 inhibitorInhibitor0.8536
CYP450 2C19 inhibitorInhibitor0.5541
CYP450 3A4 inhibitorNon-inhibitor0.6111
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6802
Ames testNon AMES toxic0.696
CarcinogenicityNon-carcinogens0.8043
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4288 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6713
hERG inhibition (predictor II)Non-inhibitor0.6374
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 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
Isoquinoline / Aryl chloride / Aryl halide / Pyridine / Benzenoid / Organosulfonic acid amide / Organic sulfonic acid or derivatives / Heteroaromatic compound / Organosulfonic acid or derivatives / Aminosulfonyl compound
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
sulfonamide, organochlorine compound, primary amino compound, isoquinolines (CHEBI:47322)

Targets

Kind
Protein
Organism
Human
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
  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 June 13, 2005 07:24 / Updated on November 02, 2018 05:40