NAV

O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate

Identification

Generic Name
O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate
DrugBank Accession Number
DB08284
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 452.266
Monoisotopic: 451.969156402
Chemical Formula
C17H13IN2O3S
Synonyms
Not Available
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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 phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Isoindoles and derivatives
Sub Class
Isoindolines
Direct Parent
Phthalimides
Alternative Parents
Isoindoles / Iodobenzenes / N-substituted carboxylic acid imides / Aryl iodides / Thiocarbamic acid esters / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organoiodides
show 2 more
Substituents
Aromatic heteropolycyclic compound / Aryl halide / Aryl iodide / Azacycle / Benzenoid / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-substituted / Halobenzene / Hydrocarbon derivative
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CYYIBMGIJWXZEP-UHFFFAOYSA-N
InChI
InChI=1S/C17H13IN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
IUPAC Name
N-(4-iodophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide
SMILES
IC1=CC=C(NC(=S)OCCN2C(=O)C3=C(C=CC=C3)C2=O)C=C1

References

General References
Not Available
PubChem Compound
5278690
PubChem Substance
99444755
ChemSpider
4442493
BindingDB
50168052
ChEMBL
CHEMBL191910
ZINC
ZINC000013644801
PDBe Ligand
NNI
PDB Entries
2vg7

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 Solubility0.00254 mg/mLALOGPS
logP3.38ALOGPS
logP4.39Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)6.66Chemaxon
pKa (Strongest Basic)-1.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area58.64 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity106.14 m3·mol-1Chemaxon
Polarizability38.63 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9511
Blood Brain Barrier+0.9821
Caco-2 permeable-0.5201
P-glycoprotein substrateNon-substrate0.6101
P-glycoprotein inhibitor IInhibitor0.7363
P-glycoprotein inhibitor IIInhibitor0.5255
Renal organic cation transporterNon-inhibitor0.6145
CYP450 2C9 substrateNon-substrate0.78
CYP450 2D6 substrateNon-substrate0.8096
CYP450 3A4 substrateSubstrate0.5462
CYP450 1A2 substrateInhibitor0.8345
CYP450 2C9 inhibitorInhibitor0.7328
CYP450 2D6 inhibitorNon-inhibitor0.7656
CYP450 2C19 inhibitorInhibitor0.8553
CYP450 3A4 inhibitorInhibitor0.7068
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.933
Ames testNon AMES toxic0.6844
CarcinogenicityNon-carcinogens0.909
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4040 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8909
hERG inhibition (predictor II)Inhibitor0.628
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-MSsplash10-03di-3791000000-9712ca9b580f30f28579
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0101900000-b0c5c5f0f9e5931d27fe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ow-1910000000-a0bbfb6d2d9f756f0468
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h9r-0921300000-35ca70803cb046ce5409
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-3950000000-bea5083d31cb6e160e1b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052e-7940000000-adf653be52f390ed1160
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0910000000-940a7fda4e3295a38456
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]-190.26976
predicted
DeepCCS 1.0 (2019)
[M+H]+192.70341
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.80336
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
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
P03366
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163287.51 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 21:30 / Updated at June 12, 2020 16:52