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N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide

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Overview

Structure
DrugBank ID
DB02033
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide
DrugBank Accession Number
DB02033
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 479.588
Monoisotopic: 479.176643733
Chemical Formula
C27H29NO5S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Sulfanilides
Direct Parent
Sulfanilides
Alternative Parents
Benzenesulfonamides / Benzenesulfonyl compounds / Pyranones and derivatives / Organosulfonamides / Vinylogous acids / Heteroaromatic compounds / Aminosulfonyl compounds / Lactones / Oxacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
Aminosulfonyl compound / Aromatic heteropolycyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Heteroaromatic compound / Hydrocarbon derivative / Lactone / Organic nitrogen compound / Organic oxide / Organic oxygen compound
show 14 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
GDRNWAKVNIROCG-DEOSSOPVSA-N
InChI
InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1
IUPAC Name
N-{3-[(S)-cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}benzenesulfonamide
SMILES
OC1=C([C@@H](C2CC2)C2=CC=CC(NS(=O)(=O)C3=CC=CC=C3)=C2)C(=O)OC2=C1CCCCCC2

References

General References
Not Available
PubChem Compound
54687250
PubChem Substance
46504807
ChemSpider
16744062
BindingDB
763
ZINC
ZINC000003815654
PDBe Ligand
INU
PDB Entries
7upj

Clinical Trials

Clinical Trials
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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 Solubility0.00173 mg/mLALOGPS
logP4.71ALOGPS
logP5.2Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)6.89Chemaxon
pKa (Strongest Basic)-6.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area92.7 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity132.4 m3·mol-1Chemaxon
Polarizability51.92 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9264
Blood Brain Barrier+0.6559
Caco-2 permeable-0.6439
P-glycoprotein substrateNon-substrate0.711
P-glycoprotein inhibitor INon-inhibitor0.8624
P-glycoprotein inhibitor IINon-inhibitor0.958
Renal organic cation transporterNon-inhibitor0.8978
CYP450 2C9 substrateNon-substrate0.6499
CYP450 2D6 substrateNon-substrate0.8302
CYP450 3A4 substrateNon-substrate0.5521
CYP450 1A2 substrateInhibitor0.5205
CYP450 2C9 inhibitorNon-inhibitor0.5609
CYP450 2D6 inhibitorNon-inhibitor0.8875
CYP450 2C19 inhibitorNon-inhibitor0.6264
CYP450 3A4 inhibitorNon-inhibitor0.5966
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.668
Ames testNon AMES toxic0.6338
CarcinogenicityNon-carcinogens0.8362
BiodegradationNot ready biodegradable0.9841
Rat acute toxicity2.2833 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8091
hERG inhibition (predictor II)Non-inhibitor0.6929
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0010900000-f2885ff937fb963a78d7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-c722de8f48647d1816ae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0210900000-f89b9d7f180a8f8cad39
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0010900000-eb0690befe7b467536ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0059-9603800000-b7e1c434c99358968ace
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2921400000-395a59847ab9a7a720b6
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]-215.63132
predicted
DeepCCS 1.0 (2019)
[M+H]+218.02687
predicted
DeepCCS 1.0 (2019)
[M+Na]+223.93947
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Gag-Pol polyprotein Mediates, with Gag polyprotein, 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 the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shut off translation.
Specific Function
aspartic-type endopeptidase activity
Gene Name
gag-pol
Uniprot ID
P03366
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163287.51 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52