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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenol Ethers
Direct parentAnisoles
Alternative parentsAlkyl Aryl Ethers; Pyridinones; Aminopyridines and Derivatives; Bromobenzenes; Aryl Bromides; Primary Aromatic Amines; Secondary Carboxylic Acid Amides; Carboxylic Acids; Enolates; Polyamines; Nitriles; Organobromides
Substituentsalkyl aryl ether; bromobenzene; pyridinone; aminopyridine; pyridine; aryl halide; aryl bromide; primary aromatic amine; carboxamide group; secondary carboxylic acid amide; carbonitrile; enolate; polyamine; nitrile; ether; carboxylic acid; carboxylic acid derivative; organobromide; organohalogen; amine; primary amine; organonitrogen compound
Classification descriptionThis compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.
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 + 0.9147
Blood Brain Barrier + 0.7044
Caco-2 permeable - 0.5464
P-glycoprotein substrate Non-substrate 0.57
P-glycoprotein inhibitor I Non-inhibitor 0.6888
P-glycoprotein inhibitor II Non-inhibitor 0.7573
Renal organic cation transporter Non-inhibitor 0.8513
CYP450 2C9 substrate Non-substrate 0.86
CYP450 2D6 substrate Non-substrate 0.8002
CYP450 3A4 substrate Substrate 0.6731
CYP450 1A2 substrate Inhibitor 0.5601
CYP450 2C9 substrate Non-inhibitor 0.5108
CYP450 2D6 substrate Non-inhibitor 0.8722
CYP450 2C19 substrate Non-inhibitor 0.5567
CYP450 3A4 substrate Non-inhibitor 0.5712
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7596
Ames test Non AMES toxic 0.6278
Carcinogenicity Non-carcinogens 0.8314
Biodegradation Not ready biodegradable 0.9972
Rat acute toxicity 2.4068 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9909
hERG inhibition (predictor II) Inhibitor 0.5
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.02ALOGPS
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound6852206
PubChem Substance99443743
ChemSpider5254658
HET877
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