1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE

Identification

Name
1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE
Accession Number
DB08681
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 315.816
Monoisotopic: 315.069591844
Chemical Formula
C14H18ClNO3S
InChI Key
AXTNFJKQZPETJA-UHFFFAOYSA-N
InChI
InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)
IUPAC Name
propan-2-yl 2-chloro-5-{[(propan-2-yloxy)methanethioyl]amino}benzoate
SMILES
CC(C)OC(=S)NC1=CC(C(=O)OC(C)C)=C(Cl)C=C1

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
3000477
PubChem Substance
99445152
ChemSpider
2272070
ChEMBL
CHEMBL440510
HET
UC3
PDB Entries
1rt6

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 Solubility0.00268 mg/mLALOGPS
logP4.11ALOGPS
logP4.87ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.65ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.56 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity85.7 m3·mol-1ChemAxon
Polarizability32.62 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9946
Blood Brain Barrier+0.9615
Caco-2 permeable+0.6179
P-glycoprotein substrateNon-substrate0.902
P-glycoprotein inhibitor INon-inhibitor0.799
P-glycoprotein inhibitor IINon-inhibitor0.9781
Renal organic cation transporterNon-inhibitor0.9485
CYP450 2C9 substrateNon-substrate0.772
CYP450 2D6 substrateNon-substrate0.7857
CYP450 3A4 substrateSubstrate0.5586
CYP450 1A2 substrateInhibitor0.8398
CYP450 2C9 inhibitorInhibitor0.7684
CYP450 2D6 inhibitorNon-inhibitor0.941
CYP450 2C19 inhibitorInhibitor0.8487
CYP450 3A4 inhibitorNon-inhibitor0.806
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.862
Ames testNon AMES toxic0.6221
CarcinogenicityNon-carcinogens0.5213
BiodegradationNot ready biodegradable0.9939
Rat acute toxicity2.4161 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9786
hERG inhibition (predictor II)Non-inhibitor0.9092
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 benzoic acid esters. These are ester derivatives of benzoic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzoic acid esters
Alternative Parents
2-halobenzoic acids and derivatives / Benzoyl derivatives / Chlorobenzenes / Aryl chlorides / Vinylogous halides / Thiocarbamic acid esters / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organooxygen compounds
show 4 more
Substituents
Benzoate ester / Halobenzoic acid or derivatives / 2-halobenzoic acid or derivatives / Benzoyl / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Vinylogous halide / Thiocarbamic acid ester
show 15 more
Molecular Framework
Aromatic homomonocyclic 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 15:33 / Updated on November 09, 2017 04:38