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Identification
NameN-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide
Accession NumberDB07152
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 362.3604
Monoisotopic: 362.129137337
Chemical FormulaC19H15FN6O
InChI KeyTYPILNNEZPSNTI-UHFFFAOYSA-N
InChI
InChI=1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)
IUPAC Name
N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-(quinoxalin-6-yl)-1H-imidazol-2-yl]acetamide
SMILES
CC(=O)NC1=NC(=C(N1)C1=CC=C2N=CC=NC2=C1)C1=NC(C)=C(F)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassNaphthyridines
SubclassQuinoxalines
Direct parentQuinoxalines
Alternative parentsTrisubstituted Imidazoles; Aryl Fluorides; Pyridines and Derivatives; Pyrazines; Benzene and Substituted Derivatives; Aminoimidazoles; Secondary Carboxylic Acid Amides; Carboxylic Acids; Enolates; Polyamines; Organofluorides
Substituentstrisubstituted imidazole; pyrazine; aminoimidazole; aryl fluoride; pyridine; benzene; aryl halide; azole; imidazole; secondary carboxylic acid amide; carboxamide group; polyamine; enolate; carboxylic acid; carboxylic acid derivative; organofluoride; organonitrogen compound; amine; organohalogen
Classification descriptionThis compound belongs to the quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
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 + 1.0
Blood Brain Barrier + 0.8583
Caco-2 permeable - 0.6386
P-glycoprotein substrate Non-substrate 0.6202
P-glycoprotein inhibitor I Inhibitor 0.6426
P-glycoprotein inhibitor II Non-inhibitor 0.5895
Renal organic cation transporter Non-inhibitor 0.8305
CYP450 2C9 substrate Non-substrate 0.8231
CYP450 2D6 substrate Non-substrate 0.8618
CYP450 3A4 substrate Substrate 0.5097
CYP450 1A2 substrate Inhibitor 0.687
CYP450 2C9 substrate Non-inhibitor 0.7804
CYP450 2D6 substrate Non-inhibitor 0.918
CYP450 2C19 substrate Non-inhibitor 0.7878
CYP450 3A4 substrate Non-inhibitor 0.663
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5446
Ames test AMES toxic 0.5511
Carcinogenicity Non-carcinogens 0.8586
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.5404 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9832
hERG inhibition (predictor II) Non-inhibitor 0.5162
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0211ALOGPS
logP2.84ALOGPS
logP2.15ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.48ChemAxon
pKa (Strongest Basic)1.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.45 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity96.8 m3·mol-1ChemAxon
Polarizability37.09 Å3ChemAxon
Number of Rings4ChemAxon
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 Compound25138294
PubChem Substance99443623
ChemSpider24717855
HET55F
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. TGF-beta receptor type-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
TGF-beta receptor type-1 P36897 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 18:05