NAV

1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE

Identification

Generic Name
1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
DrugBank Accession Number
DB08746
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 461.02
Monoisotopic: 460.169974589
Chemical Formula
C23H29ClN4O2S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCoagulation factor XNot 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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 styrenes. These are organic compounds containing an ethenylbenzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Styrenes
Direct Parent
Styrenes
Alternative Parents
Dialkylarylamines / Aminopyridines and derivatives / Chlorobenzenes / N-alkylpiperazines / Aryl chlorides / Piperidines / Organosulfonamides / Organic sulfonamides / Heteroaromatic compounds / Sulfonyls
show 6 more
Substituents
1,4-diazinane / Amine / Aminopyridine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Chlorobenzene / Dialkylarylamine / Halobenzene
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
monochlorobenzenes, N-sulfonylpiperazine, pyridylpiperidine (CHEBI:47752)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZOSSOFIFNGGDKG-GIJQJNRQSA-N
InChI
InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+
IUPAC Name
1-[(1E)-2-(4-chlorophenyl)ethenesulfonyl]-4-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazine
SMILES
ClC1=CC=C(\C=C\S(=O)(=O)N2CCN(CC3CCN(CC3)C3=CC=NC=C3)CC2)C=C1

References

General References
Not Available
PubChem Compound
446346
PubChem Substance
99445217
ChemSpider
393730
ZINC
ZINC000058660877
PDBe Ligand
XMK
PDB Entries
1iqm

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 Solubility0.0698 mg/mLALOGPS
logP3.39ALOGPS
logP2.86Chemaxon
logS-3.8ALOGPS
pKa (Strongest Basic)8.75Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area56.75 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity127.25 m3·mol-1Chemaxon
Polarizability50.34 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.94
Caco-2 permeable-0.6174
P-glycoprotein substrateNon-substrate0.5863
P-glycoprotein inhibitor IInhibitor0.7544
P-glycoprotein inhibitor IIInhibitor0.5499
Renal organic cation transporterNon-inhibitor0.5278
CYP450 2C9 substrateNon-substrate0.7812
CYP450 2D6 substrateNon-substrate0.7513
CYP450 3A4 substrateNon-substrate0.5064
CYP450 1A2 substrateInhibitor0.5388
CYP450 2C9 inhibitorNon-inhibitor0.5256
CYP450 2D6 inhibitorNon-inhibitor0.5672
CYP450 2C19 inhibitorInhibitor0.8044
CYP450 3A4 inhibitorInhibitor0.5629
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9126
Ames testNon AMES toxic0.6257
CarcinogenicityNon-carcinogens0.7913
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5296 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6669
hERG inhibition (predictor II)Inhibitor0.6452
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/MSsplash10-03di-0000900000-01af172577048d9d893f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0001900000-63649d3fd4703d9e0d20
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-08db6955b96d860c2778
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2273900000-46f4ad8d6fe45f079f76
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-0951600000-647d4358c100e0107a3d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ls-7961200000-6d0e3f5b6ac8c29fcab9
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]-209.7972
predicted
DeepCCS 1.0 (2019)
[M+H]+212.1552
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.24835
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Coagulation factor X
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting.
Gene Name
F10
Uniprot ID
P00742
Uniprot Name
Coagulation factor X
Molecular Weight
54731.255 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 21:34 / Updated at June 12, 2020 16:52