4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
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Identification
- Generic Name
- 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
- DrugBank Accession Number
- DB08745
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 475.003
Monoisotopic: 474.149239147 - Chemical Formula
- C23H27ClN4O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCoagulation factor X Not Available Humans - 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- Dialkylarylamines / Styrenes / Aminopyridines and derivatives / Chlorobenzenes / N-alkylpiperazines / Organic sulfonamides / Aryl chlorides / Organosulfonamides / Piperidines / Heteroaromatic compounds show 9 more
- Substituents
- 1,4-diazinane / Alpha-amino acid or derivatives / Amine / Aminopyridine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbonyl group show 31 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- monochlorobenzenes, piperazinone, N-sulfonylpiperazine, pyridylpiperidine (CHEBI:47751)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QLHUDNKWOSQSMK-CXUHLZMHSA-N
- InChI
- InChI=1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+
- IUPAC Name
- 4-[(1E)-2-(4-chlorophenyl)ethenesulfonyl]-1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazin-2-one
- SMILES
- ClC1=CC=C(\C=C\S(=O)(=O)N2CCN(CC3CCN(CC3)C3=CC=NC=C3)C(=O)C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446345
- PubChem Substance
- 99445216
- ChemSpider
- 393729
- ZINC
- ZINC000003581119
- PDBe Ligand
- XMJ
- PDB Entries
- 1iql
Clinical Trials
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
Property Value Source Water Solubility 0.051 mg/mL ALOGPS logP 2.77 ALOGPS logP 1.96 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 17.05 Chemaxon pKa (Strongest Basic) 8.72 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 73.82 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 126.93 m3·mol-1 Chemaxon Polarizability 49.47 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8766 Caco-2 permeable - 0.66 P-glycoprotein substrate Non-substrate 0.5295 P-glycoprotein inhibitor I Inhibitor 0.8129 P-glycoprotein inhibitor II Non-inhibitor 0.719 Renal organic cation transporter Non-inhibitor 0.6466 CYP450 2C9 substrate Non-substrate 0.6685 CYP450 2D6 substrate Non-substrate 0.7599 CYP450 3A4 substrate Substrate 0.6248 CYP450 1A2 substrate Non-inhibitor 0.6952 CYP450 2C9 inhibitor Non-inhibitor 0.6239 CYP450 2D6 inhibitor Non-inhibitor 0.83 CYP450 2C19 inhibitor Inhibitor 0.8729 CYP450 3A4 inhibitor Inhibitor 0.7026 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8276 Ames test Non AMES toxic 0.6197 Carcinogenicity Non-carcinogens 0.7345 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5039 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6919 hERG inhibition (predictor II) Inhibitor 0.603
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0020900000-40234804c140bb7105ee Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-8967e4e75f267f51a40e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0330900000-b903bad3e6ce5c221b7f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-2123900000-2069b105acd8068ecb5b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004r-0970300000-61ad48abc1a4ea966343 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000y-9151300000-b6fe2bb4a4f64b035b7f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 208.96588 predictedDeepCCS 1.0 (2019) [M+H]+ 211.36147 predictedDeepCCS 1.0 (2019) [M+Na]+ 217.27399 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCoagulation 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
- 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