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Identification
Name1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE
Accession NumberDB08682
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: 355.836
Monoisotopic: 355.064506466
Chemical FormulaC16H18ClNO4S
InChI KeyInChIKey=FMQGUMRNTBJHEA-UHFFFAOYSA-N
InChI
InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
IUPAC Name
propan-2-yl 2-chloro-5-(2-methyl-5,6-dihydro-1,4-oxathiine-3-amido)benzoate
SMILES
CC(C)OC(=O)C1=C(Cl)C=CC(NC(=O)C2=C(C)OCCS2)=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • N-arylamide
  • Halobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Benzoate ester
  • Aminobenzoic acid or derivatives
  • Benzylether
  • Benzoyl
  • Halobenzene
  • Chlorobenzene
  • 1,4-oxathiin
  • Aryl halide
  • Aryl chloride
  • Vinylogous ester
  • Vinylogous halide
  • Thioenolether
  • Secondary carboxylic acid amide
  • Carboxylic acid ester
  • Carboxamide group
  • Oxacycle
  • Organoheterocyclic compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6065
Blood Brain Barrier+0.8522
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.5513
P-glycoprotein inhibitor IInhibitor0.7619
P-glycoprotein inhibitor IINon-inhibitor0.7395
Renal organic cation transporterNon-inhibitor0.844
CYP450 2C9 substrateNon-substrate0.7021
CYP450 2D6 substrateNon-substrate0.8261
CYP450 3A4 substrateSubstrate0.7003
CYP450 1A2 substrateNon-inhibitor0.5364
CYP450 2C9 inhibitorInhibitor0.6877
CYP450 2D6 inhibitorNon-inhibitor0.9064
CYP450 2C19 inhibitorInhibitor0.8002
CYP450 3A4 inhibitorNon-inhibitor0.6644
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9217
Ames testNon AMES toxic0.7632
CarcinogenicityNon-carcinogens0.777
BiodegradationNot ready biodegradable0.7298
Rat acute toxicity2.5070 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9827
hERG inhibition (predictor II)Non-inhibitor0.7315
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 Solubility0.0213 mg/mLALOGPS
logP3.5ALOGPS
logP2.89ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)12.89ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.63 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity95.09 m3·mol-1ChemAxon
Polarizability36.18 Å3ChemAxon
Number of Rings2ChemAxon
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 ReferencesNot 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

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 15:33 / Updated on August 17, 2016 12:24