NAV

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine

Identification

Generic Name
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
DrugBank Accession Number
DB07697
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 454.517
Monoisotopic: 454.086842448
Chemical Formula
C19H22N2O7S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPyruvate kinase PKMNot AvailableHumans
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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Benzo-1,4-dioxanes / Benzenesulfonyl compounds / Anisoles / Phenoxy compounds / Methoxybenzenes / Alkyl aryl ethers / Piperazines / Para dioxins / Organosulfonamides / Sulfonyls
show 6 more
Substituents
1,4-diazinane / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzo-1,4-dioxane / Benzodioxane / Ether
show 19 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
HMGDKYUJSFVHIY-UHFFFAOYSA-N
InChI
InChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3
IUPAC Name
1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-4-(4-methoxybenzenesulfonyl)piperazine
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)C1=CC=C2OCCOC2=C1

References

General References
Not Available
PubChem Compound
650361
PubChem Substance
99444168
ChemSpider
565056
ChEBI
92774
ChEMBL
CHEMBL1088762
ZINC
ZINC000001380276
PDBe Ligand
DZG

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 Solubility0.16 mg/mLALOGPS
logP1.33ALOGPS
logP1.07Chemaxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area102.45 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity109.5 m3·mol-1Chemaxon
Polarizability45.46 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9948
Blood Brain Barrier+0.9624
Caco-2 permeable-0.6035
P-glycoprotein substrateSubstrate0.734
P-glycoprotein inhibitor IInhibitor0.7878
P-glycoprotein inhibitor IINon-inhibitor0.8458
Renal organic cation transporterNon-inhibitor0.56
CYP450 2C9 substrateNon-substrate0.7562
CYP450 2D6 substrateNon-substrate0.7584
CYP450 3A4 substrateSubstrate0.6425
CYP450 1A2 substrateNon-inhibitor0.919
CYP450 2C9 inhibitorNon-inhibitor0.795
CYP450 2D6 inhibitorNon-inhibitor0.9172
CYP450 2C19 inhibitorInhibitor0.787
CYP450 3A4 inhibitorNon-inhibitor0.799
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7348
Ames testNon AMES toxic0.5908
CarcinogenicityNon-carcinogens0.8207
BiodegradationNot ready biodegradable0.9684
Rat acute toxicity2.5140 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6248
hERG inhibition (predictor II)Inhibitor0.6901
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/MSsplash10-0a4i-0100900000-040f19338bf705c32b4f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-dff978694b66e61bae57
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-f56ea8ee4937a92e0057
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-9a864b83305d3fb1392d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06ri-1106900000-452febf7c5695d5c5f61
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-1135900000-16e644a7409310c9d5da
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]-197.91695
predicted
DeepCCS 1.0 (2019)
[M+H]+200.27495
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.77925
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Pyruvate kinase PKM
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Pyruvate kinase activity
Specific Function
Glycolytic enzyme that catalyzes the transfer of a phosphoryl group from phosphoenolpyruvate (PEP) to ADP, generating ATP. Stimulates POU5F1-mediated transcriptional activation. Plays a general rol...
Gene Name
PKM
Uniprot ID
P14618
Uniprot Name
Pyruvate kinase PKM
Molecular Weight
57936.38 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 21:25 / Updated at June 12, 2020 16:52