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Identification
NameISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE
Accession NumberDB07884
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIIQ3A8EU2NMU
CAS numberNot Available
WeightAverage: 280.2948
Monoisotopic: 280.122320625
Chemical FormulaC14H17FN2O3
InChI KeyKELNNWMENBUHNS-NSHDSACASA-N
InChI
InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1
IUPAC Name
propan-2-yl (2S)-2-ethyl-7-fluoro-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
SMILES
[H][C@@]1(CC)N(C(=O)OC(C)C)C2=CC(F)=CC=C2NC1=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Gag-Pol polyproteinProteinunknownNot AvailableHIV-1P04585 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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not 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
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.62 mg/mLALOGPS
logP1.97ALOGPS
logP2.64ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)12.28ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.64 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity72.37 m3·mol-1ChemAxon
Polarizability27.61 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9031
Caco-2 permeable+0.5481
P-glycoprotein substrateSubstrate0.6364
P-glycoprotein inhibitor IInhibitor0.8897
P-glycoprotein inhibitor IINon-inhibitor0.6124
Renal organic cation transporterNon-inhibitor0.918
CYP450 2C9 substrateNon-substrate0.8653
CYP450 2D6 substrateNon-substrate0.794
CYP450 3A4 substrateSubstrate0.6225
CYP450 1A2 substrateNon-inhibitor0.5665
CYP450 2C9 inhibitorNon-inhibitor0.6413
CYP450 2D6 inhibitorNon-inhibitor0.9126
CYP450 2C19 inhibitorInhibitor0.6408
CYP450 3A4 inhibitorNon-inhibitor0.5817
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6053
Ames testNon AMES toxic0.7063
CarcinogenicityNon-carcinogens0.8385
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5156 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.977
hERG inhibition (predictor II)Non-inhibitor0.6682
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Aryl fluoride
  • Aryl halide
  • Benzenoid
  • Carbamic acid ester
  • Carboxamide group
  • Lactam
  • Carbonic acid derivative
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
HIV-1
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by...
Gene Name:
gag-pol
Uniprot ID:
P04585
Molecular Weight:
162041.05 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 15, 2010 15:26 / Updated on August 17, 2016 12:24