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

Identification

Name
1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
Accession Number
DB08746
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 461.02
Monoisotopic: 460.169974589
Chemical Formula
C23H29ClN4O2S
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-[(E)-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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCoagulation factor XNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
446346
PubChem Substance
99445217
ChemSpider
393730
HET
XMK
PDB Entries
1iqm

Clinical Trials

Clinical Trials
Not Available

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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Dialkylarylamine / Styrene / Tertiary aliphatic/aromatic amine / Aminopyridine / Chlorobenzene / Halobenzene / N-alkylpiperazine / Aryl chloride / Aryl halide / 1,4-diazinane
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
monochlorobenzenes, N-sulfonylpiperazine, pyridylpiperidine (CHEBI:47752)

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:34 / Updated on December 01, 2017 16:08