ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE

Identification

Name
ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE
Accession Number
DB07884
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
GW-420867 / GW-420867X / HBY-1293
Categories
Not Available
UNII
Q3A8EU2NMU
CAS number
Not Available
Weight
Average: 280.2948
Monoisotopic: 280.122320625
Chemical Formula
C14H17FN2O3
InChI Key
KELNNWMENBUHNS-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][[email protected]@]1(CC)N(C(=O)OC(C)C)C2=CC(F)=CC=C2NC1=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-1
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
154048
PubChem Substance
99444355
ChemSpider
135763
BindingDB
2955
ChEMBL
CHEMBL301370
HET
HBQ
PDB Entries
2opp / 2opq / 2opr / 2ops

Clinical Trials

Clinical Trials
Not Available

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 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Benzenoids / Aryl fluorides / Carbamate esters / Secondary carboxylic acid amides / Organic carbonic acids and derivatives / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides
show 3 more
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
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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 spher...
Gene Name
gag-pol
Uniprot ID
P04585
Uniprot Name
Gag-Pol polyprotein
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]

Drug created on September 15, 2010 15:26 / Updated on December 01, 2017 15:57