N-{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbimidothioic acid

Identification

Generic Name
N-{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbimidothioic acid
DrugBank Accession Number
DB08680
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 350.863
Monoisotopic: 350.085576259
Chemical Formula
C17H19ClN2O2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot Available
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Chlorobenzene / Furan / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organochloride
show 10 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
furans, thiocarboxamide, monochlorobenzenes (CHEBI:47715)
Affected organisms
Not Available

Chemical Identifiers

UNII
9ES58KV6YB
CAS number
172998-57-1
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

References

General References
Not Available
PubChem Compound
9554696
PubChem Substance
99445151
ChemSpider
7832704
ChEMBL
CHEMBL99965
ZINC
ZINC000006483660
PDBe Ligand
UC2
PDB Entries
1rt5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-0a4i-9231000000-8d0af8b3625c609b598c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-2948000000-3fc3895e4aa287fa188c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-016s-0159000000-988b2c80eab7ece5bd4d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-8290000000-313210da557d520f6394
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ftb-1489000000-bd83a6cd46d5577ab4d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9232000000-bc9b7da6e60631277c3a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0290000000-38e558843cd15b6db611
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.10207
predicted
DeepCCS 1.0 (2019)
[M+H]+188.46007
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.19862
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Not Available
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. [Article]

Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52