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Identification
Name5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE
Accession NumberDB07276
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 341.3612
Monoisotopic: 341.137556111
Chemical FormulaC18H19N3O4
InChI KeyVEGKZYFYGCWXMN-UHFFFAOYSA-N
InChI
InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)
IUPAC Name
5-cyano-N-[(2,5-dimethoxyphenyl)methyl]-6-ethoxypyridine-2-carboxamide
SMILES
CCOC1=NC(=CC=C1C#N)C(=O)NCC1=CC(OC)=CC=C1OC
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyridines and Derivatives
SubclassPyridinecarboxylic Acids and Derivatives
Direct parentPyridinecarboxamides
Alternative parentsAnisoles; Pyridinones; Alkyl Aryl Ethers; Secondary Carboxylic Acid Amides; Enolates; Carboxylic Acids; Polyamines; Nitriles
Substituentsphenol ether; anisole; alkyl aryl ether; pyridinone; benzene; carboxamide group; secondary carboxylic acid amide; carbonitrile; polyamine; enolate; nitrile; carboxylic acid derivative; carboxylic acid; ether; amine; organonitrogen compound
Classification descriptionThis compound belongs to the pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
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 + 0.9783
Blood Brain Barrier + 0.7218
Caco-2 permeable + 0.5328
P-glycoprotein substrate Non-substrate 0.5261
P-glycoprotein inhibitor I Non-inhibitor 0.6194
P-glycoprotein inhibitor II Non-inhibitor 0.6774
Renal organic cation transporter Non-inhibitor 0.7908
CYP450 2C9 substrate Non-substrate 0.826
CYP450 2D6 substrate Non-substrate 0.7494
CYP450 3A4 substrate Substrate 0.5858
CYP450 1A2 substrate Inhibitor 0.8235
CYP450 2C9 substrate Inhibitor 0.5148
CYP450 2D6 substrate Non-inhibitor 0.9088
CYP450 2C19 substrate Inhibitor 0.5423
CYP450 3A4 substrate Inhibitor 0.8139
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8171
Ames test Non AMES toxic 0.6353
Carcinogenicity Non-carcinogens 0.8378
Biodegradation Not ready biodegradable 0.9906
Rat acute toxicity 2.4287 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9741
hERG inhibition (predictor II) Inhibitor 0.5329
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.65e-02 g/lALOGPS
logP2.51ALOGPS
logP2.27ChemAxon
logS-4.1ALOGPS
pKa (strongest acidic)13.95ChemAxon
pKa (strongest basic)-3.1ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count1ChemAxon
polar surface area93.47ChemAxon
rotatable bond count7ChemAxon
refractivity92.29ChemAxon
polarizability35.5ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound9543521
PubChem Substance99443747
ChemSpider7822472
HET893
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. C-Jun-amino-terminal kinase-interacting protein 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
C-Jun-amino-terminal kinase-interacting protein 1 Q9UQF2 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. Mitogen-activated protein kinase 8

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 8 P45983 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

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Drug created on September 15, 2010 15:20 / Updated on September 16, 2013 18:06