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Identification
Name5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE
Accession NumberDB04769
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 257.268
Monoisotopic: 257.025897173
Chemical FormulaC12H7N3O2S
InChI KeySQWZFLMPDUSYGV-POHAHGRESA-N
InChI
InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/b10-6-
IUPAC Name
(5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILES
O=C1NC(=O)\C(S1)=C\C1=CC2=C(C=C1)N=CC=N2
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformProteinunknownNot AvailableHumanP48736 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9945
Blood Brain Barrier+0.9734
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.6769
P-glycoprotein inhibitor INon-inhibitor0.6488
P-glycoprotein inhibitor IINon-inhibitor0.9766
Renal organic cation transporterNon-inhibitor0.8226
CYP450 2C9 substrateNon-substrate0.8561
CYP450 2D6 substrateNon-substrate0.8045
CYP450 3A4 substrateNon-substrate0.6436
CYP450 1A2 substrateInhibitor0.7758
CYP450 2C9 inhibitorInhibitor0.5277
CYP450 2D6 inhibitorNon-inhibitor0.863
CYP450 2C19 inhibitorNon-inhibitor0.6375
CYP450 3A4 inhibitorInhibitor0.661
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5639
Ames testNon AMES toxic0.6011
CarcinogenicityNon-carcinogens0.9371
BiodegradationNot ready biodegradable0.983
Rat acute toxicity2.5232 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9586
hERG inhibition (predictor II)Non-inhibitor0.9237
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.111 mg/mLALOGPS
logP1.17ALOGPS
logP1.18ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)7.9ChemAxon
pKa (Strongest Basic)1.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.95 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.61 m3·mol-1ChemAxon
Polarizability24.85 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
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
  • Quinoxaline
  • Thiazolidinedione
  • Benzenoid
  • Pyrazine
  • Heteroaromatic compound
  • Thiazolidine
  • Carboxamide group
  • Azacycle
  • Thioether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine kinase activity
Specific Function:
Phosphoinositide-3-kinase (PI3K) that phosphorylates PtdIns(4,5)P2 (Phosphatidylinositol 4,5-bisphosphate) to generate phosphatidylinositol 3,4,5-trisphosphate (PIP3). PIP3 plays a key role by recruiting PH domain-containing proteins to the membrane, including AKT1 and PDPK1, activating signaling cascades involved in cell growth, survival, proliferation, motility and morphology. Links G-protein...
Gene Name:
PIK3CG
Uniprot ID:
P48736
Molecular Weight:
126452.625 Da
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:10592235 ]
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Drug created on September 11, 2007 11:49 / Updated on August 17, 2016 12:24