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Identification
NameN-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE
Accession NumberDB07272
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: 435.272
Monoisotopic: 434.058967763
Chemical FormulaC18H19BrN4O4
InChI KeyGKODDLYLEKSDJL-UHFFFAOYSA-N
InChI
InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)
IUPAC Name
N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide
SMILES
CCOC1=NC(NC(=O)CC2=CC(OC)=C(Br)C=C2OC)=CC(N)=C1C#N
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
  • Phenylacetamide
  • N-arylamide
  • 3-pyridinecarbonitrile
  • Phenol ether
  • Anisole
  • Halobenzene
  • Bromobenzene
  • Aminopyridine
  • Alkyl aryl ether
  • Imidolactam
  • Pyridine
  • Primary aromatic amine
  • Aryl halide
  • Aryl bromide
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Nitrile
  • Carbonitrile
  • Ether
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organobromide
  • Organohalogen compound
  • Carbonyl group
  • Amine
  • 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+0.9147
Blood Brain Barrier+0.7044
Caco-2 permeable-0.5464
P-glycoprotein substrateNon-substrate0.57
P-glycoprotein inhibitor INon-inhibitor0.6888
P-glycoprotein inhibitor IINon-inhibitor0.7573
Renal organic cation transporterNon-inhibitor0.8513
CYP450 2C9 substrateNon-substrate0.86
CYP450 2D6 substrateNon-substrate0.8002
CYP450 3A4 substrateSubstrate0.6731
CYP450 1A2 substrateInhibitor0.5601
CYP450 2C9 substrateNon-inhibitor0.5108
CYP450 2D6 substrateNon-inhibitor0.8722
CYP450 2C19 substrateNon-inhibitor0.5567
CYP450 3A4 substrateNon-inhibitor0.5712
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7596
Ames testNon AMES toxic0.6278
CarcinogenicityNon-carcinogens0.8314
BiodegradationNot ready biodegradable0.9972
Rat acute toxicity2.4068 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9909
hERG inhibition (predictor II)Inhibitor0.5
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.02 mg/mLALOGPS
logP2.5ALOGPS
logP2.7ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)2.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.49 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity106.3 m3·mol-1ChemAxon
Polarizability39.76 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 15:19 / Updated on September 16, 2013 18:06