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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • P-dimethoxybenzene
  • Dimethoxybenzene
  • Pyridine carboxylic acid or derivatives
  • Pyridinecarboxamide
  • 3-pyridinecarbonitrile
  • Phenylmethylamine
  • Phenol ether
  • Benzylamine
  • Anisole
  • Alkyl aryl ether
  • Pyridine
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Nitrile
  • Carbonitrile
  • Ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9783
Blood Brain Barrier+0.7218
Caco-2 permeable+0.5328
P-glycoprotein substrateNon-substrate0.5261
P-glycoprotein inhibitor INon-inhibitor0.6194
P-glycoprotein inhibitor IINon-inhibitor0.6774
Renal organic cation transporterNon-inhibitor0.7908
CYP450 2C9 substrateNon-substrate0.826
CYP450 2D6 substrateNon-substrate0.7494
CYP450 3A4 substrateSubstrate0.5858
CYP450 1A2 substrateInhibitor0.8235
CYP450 2C9 substrateInhibitor0.5148
CYP450 2D6 substrateNon-inhibitor0.9088
CYP450 2C19 substrateInhibitor0.5423
CYP450 3A4 substrateInhibitor0.8139
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8171
Ames testNon AMES toxic0.6353
CarcinogenicityNon-carcinogens0.8378
BiodegradationNot ready biodegradable0.9906
Rat acute toxicity2.4287 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9741
hERG inhibition (predictor II)Inhibitor0.5329
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0265 mg/mLALOGPS
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 Area93.47 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity92.29 m3·mol-1ChemAxon
Polarizability35.5 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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