N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE

Identification

Name
N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE
Accession Number
DB08680
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: 350.863
Monoisotopic: 350.085576259
Chemical Formula
C17H19ClN2O2S
InChI Key
PLGIIOKXCKDKEU-VXLYETTFSA-N
InChI
InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+
IUPAC Name
N-{3-[(1E)-[(tert-butoxy)imino]methyl]-4-chlorophenyl}-2-methylfuran-3-carbothioamide
SMILES
CC1=C(C=CO1)C(=S)NC1=CC(\C=N\OC(C)(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
9554696
PubChem Substance
99445151
ChemSpider
7832704
ChEMBL
CHEMBL99965
HET
UC2
PDB Entries
1rt5

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 Solubility0.00843 mg/mLALOGPS
logP5.11ALOGPS
logP5.05ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)10.87ChemAxon
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.76 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity100.74 m3·mol-1ChemAxon
Polarizability36.85 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9932
Blood Brain Barrier+0.9385
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.8355
P-glycoprotein inhibitor IInhibitor0.6489
P-glycoprotein inhibitor IINon-inhibitor0.6565
Renal organic cation transporterNon-inhibitor0.8603
CYP450 2C9 substrateNon-substrate0.7312
CYP450 2D6 substrateNon-substrate0.8103
CYP450 3A4 substrateSubstrate0.5671
CYP450 1A2 substrateInhibitor0.7409
CYP450 2C9 inhibitorInhibitor0.6351
CYP450 2D6 inhibitorNon-inhibitor0.8407
CYP450 2C19 inhibitorInhibitor0.8221
CYP450 3A4 inhibitorNon-inhibitor0.5629
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9338
Ames testNon AMES toxic0.6462
CarcinogenicityCarcinogens 0.6009
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7546 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9605
hERG inhibition (predictor II)Non-inhibitor0.8115
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 chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Halobenzenes
Direct Parent
Chlorobenzenes
Alternative Parents
Aryl chlorides / Thioamides / Heteroaromatic compounds / Furans / Thiocarboxylic acid amides / Oxacyclic compounds / Thiocarbonyl compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
show 2 more
Substituents
Chlorobenzene / Aryl chloride / Aryl halide / Furan / Thioamide / Heteroaromatic compound / Organoheterocyclic compound / Thiocarboxylic acid amide / Oxacycle / Thiocarbonyl group
show 10 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
furans, thiocarboxamide, monochlorobenzenes (CHEBI:47715)

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 December 01, 2017 16:08