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Identification
NameISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE
Accession NumberDB07947
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 419.925
Monoisotopic: 419.107039982
Chemical FormulaC20H22ClN3O3S
InChI KeyInChIKey=AUHWQSZMVMMRLM-UHFFFAOYSA-N
InChI
InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
IUPAC Name
N-[2-({2-[(4-chlorophenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
SMILES
ClC1=CC=C(COCCNCCNS(=O)(=O)C2=CC=CC3=CN=CC=C23)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIsoquinolines and Derivatives
SubclassNot Available
Direct parentIsoquinolines and Derivatives
Alternative parentsBenzenesulfonamides; Benzylethers; Chlorobenzenes; Pyridines and Derivatives; Aryl Chlorides; Sulfonyls; Sulfonamides; Polyamines; Dialkylamines; Dialkyl Ethers; Organochlorides
Substituentschlorobenzene; aryl halide; aryl chloride; benzene; pyridine; sulfonyl; sulfonic acid derivative; sulfonamide; secondary aliphatic amine; polyamine; secondary amine; dialkyl ether; ether; organochloride; organohalogen; amine; organonitrogen compound
Classification descriptionThis compound belongs to the 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.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9944
Blood Brain Barrier + 0.7918
Caco-2 permeable - 0.6501
P-glycoprotein substrate Substrate 0.7021
P-glycoprotein inhibitor I Inhibitor 0.6529
P-glycoprotein inhibitor II Non-inhibitor 0.8872
Renal organic cation transporter Non-inhibitor 0.702
CYP450 2C9 substrate Non-substrate 0.8032
CYP450 2D6 substrate Non-substrate 0.7972
CYP450 3A4 substrate Non-substrate 0.5293
CYP450 1A2 substrate Inhibitor 0.5361
CYP450 2C9 substrate Non-inhibitor 0.7746
CYP450 2D6 substrate Non-inhibitor 0.6985
CYP450 2C19 substrate Inhibitor 0.6455
CYP450 3A4 substrate Inhibitor 0.7703
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.783
Ames test Non AMES toxic 0.6337
Carcinogenicity Non-carcinogens 0.7678
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.5341 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.6053
hERG inhibition (predictor II) Inhibitor 0.6958
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.72e-03 g/lALOGPS
logP2.09ALOGPS
logP2.36ChemAxon
logS-5ALOGPS
pKa (strongest acidic)10.05ChemAxon
pKa (strongest basic)8.42ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area80.32ChemAxon
rotatable bond count9ChemAxon
refractivity110.59ChemAxon
polarizability44.08ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5327109
PubChem Substance99444418
ChemSpider4484360
HETI5S
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. cAMP-dependent protein kinase catalytic subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cAMP-dependent protein kinase catalytic subunit alpha P17612 Details

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

2. cAMP-dependent protein kinase inhibitor alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cAMP-dependent protein kinase inhibitor alpha P61925 Details

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

3. RAC-beta serine/threonine-protein kinase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
RAC-beta serine/threonine-protein kinase P31751 Details

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

4. Glycogen synthase kinase-3 beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glycogen synthase kinase-3 beta P49841 Details

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

Comments
Drug created on September 15, 2010 15:27 / Updated on September 16, 2013 18:08