NAV

5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE

Identification

Generic Name
5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE
DrugBank Accession Number
DB04769
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 257.268
Monoisotopic: 257.025897173
Chemical Formula
C12H7N3O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinoxalines
Alternative Parents
Thiazolidinediones / Pyrazines / Benzenoids / Heteroaromatic compounds / Dicarboximides / Thiocarbamic acid derivatives / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
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Substituents
Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative / Dicarboximide / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
quinoxaline derivative, thiazolidinone (CHEBI:45302)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SQWZFLMPDUSYGV-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-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILES
O=C1NC(=O)\C(S1)=C\C1=CC2=C(C=C1)N=CC=N2

References

General References
Not Available
PubChem Compound
5289247
PubChem Substance
46508826
ChemSpider
4451248
ChEMBL
CHEMBL568150
ZINC
ZINC000012504504
PDBe Ligand
QYT
PDB Entries
2a5u

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.111 mg/mLALOGPS
logP1.17ALOGPS
logP1.18Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.2Chemaxon
pKa (Strongest Basic)1.63Chemaxon
Physiological Charge-1Chemaxon
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 RuleNoChemaxon
MDDR-like RuleNoChemaxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0540-0590000000-ff4518d8e0dcb00d719a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-9decac97d623a2ec539c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0590000000-6385473ec3adccc60590
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-3900000000-42c19adb8c0f95311ade
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-466077dedb0626f339c7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-5ef3248a9f8b8e8a4a68
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-0900000000-2750bb6821956aa1af2d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-155.07132
predicted
DeepCCS 1.0 (2019)
[M+H]+157.46689
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.4618
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Kind
Protein
Organism
Humans
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 recr...
Gene Name
PIK3CG
Uniprot ID
P48736
Uniprot Name
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
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. [Article]

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52