4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE
Identification
- Generic Name
- 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE
- DrugBank Accession Number
- DB08488
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE (DB08488)
- Weight
- Average: 436.936
Monoisotopic: 436.043059517 - Chemical Formula
- C18H17ClN4O3S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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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
- Pyrrolopyridines / 2,5-disubstituted thiophenes / N-alkylpiperazines / Aryl chlorides / Organic sulfonamides / Organosulfonamides / Pyridines and derivatives / Substituted pyrroles / Tertiary carboxylic acid amides / Sulfonyls show 9 more
- Substituents
- 1,4-diazinane / 2,5-disubstituted thiophene / Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Carbonyl group / Carboxamide group / Heteroaromatic compound show 25 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
- PLWVUIRWJVKSSD-XBXARRHUSA-N
- InChI
- InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+
- IUPAC Name
- 4-[(1E)-2-(5-chlorothiophen-2-yl)ethenesulfonyl]-1-({1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)piperazin-2-one
- SMILES
- ClC1=CC=C(S1)\C=C\S(=O)(=O)N1CCN(CC2=CC3=C(N2)C=CN=C3)C(=O)C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447360
- PubChem Substance
- 99444959
- ChemSpider
- 394486
- ZINC
- ZINC000006183120
- PDBe Ligand
- RRR
- PDB Entries
- 1nfw
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 0.0267 mg/mL ALOGPS logP 2.03 ALOGPS logP 1.4 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 13.9 Chemaxon pKa (Strongest Basic) 8.33 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 86.37 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 107.79 m3·mol-1 Chemaxon Polarizability 43.41 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 + 0.7332 Caco-2 permeable - 0.6871 P-glycoprotein substrate Substrate 0.7166 P-glycoprotein inhibitor I Inhibitor 0.7547 P-glycoprotein inhibitor II Non-inhibitor 0.6175 Renal organic cation transporter Non-inhibitor 0.542 CYP450 2C9 substrate Non-substrate 0.6548 CYP450 2D6 substrate Non-substrate 0.7706 CYP450 3A4 substrate Substrate 0.6388 CYP450 1A2 substrate Non-inhibitor 0.7306 CYP450 2C9 inhibitor Non-inhibitor 0.697 CYP450 2D6 inhibitor Non-inhibitor 0.6724 CYP450 2C19 inhibitor Inhibitor 0.783 CYP450 3A4 inhibitor Inhibitor 0.935 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9248 Ames test Non AMES toxic 0.6193 Carcinogenicity Non-carcinogens 0.7675 Biodegradation Not ready biodegradable 0.9964 Rat acute toxicity 2.5791 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6548 hERG inhibition (predictor II) Inhibitor 0.5322
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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 21:32 / Updated at June 12, 2020 16:52