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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
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: 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthyridines
Sub ClassQuinoxalines
Direct ParentQuinoxalines
Alternative Parents
Substituents
  • N-arylamide
  • Quinoxaline
  • Trisubstituted imidazole
  • 2,4,5-trisubstituted-imidazole
  • Methylpyridine
  • Benzenoid
  • Pyridine
  • Pyrazine
  • Aryl halide
  • Aryl fluoride
  • Aminoimidazole
  • Heteroaromatic compound
  • Acetamide
  • Imidazole
  • Azole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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+1.0
Blood Brain Barrier+0.8583
Caco-2 permeable-0.6386
P-glycoprotein substrateNon-substrate0.6202
P-glycoprotein inhibitor IInhibitor0.6426
P-glycoprotein inhibitor IINon-inhibitor0.5895
Renal organic cation transporterNon-inhibitor0.8305
CYP450 2C9 substrateNon-substrate0.8231
CYP450 2D6 substrateNon-substrate0.8618
CYP450 3A4 substrateSubstrate0.5097
CYP450 1A2 substrateInhibitor0.687
CYP450 2C9 substrateNon-inhibitor0.7804
CYP450 2D6 substrateNon-inhibitor0.918
CYP450 2C19 substrateNon-inhibitor0.7878
CYP450 3A4 substrateNon-inhibitor0.663
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5446
Ames testAMES toxic0.5511
CarcinogenicityNon-carcinogens0.8586
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5404 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9832
hERG inhibition (predictor II)Non-inhibitor0.5162
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0211 mg/mLALOGPS
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 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. 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