4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE

Identification

Name
4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE
Accession Number
DB08488
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 436.936
Monoisotopic: 436.043059517
Chemical Formula
C18H17ClN4O3S2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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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
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Toxicity
Not Available
Affected organisms
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
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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
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
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-[(E)-2-(5-chlorothiophen-2-yl)ethenesulfonyl]-1-{1H-pyrrolo[3,2-c]pyridin-2-ylmethyl}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
PubChem Compound
447360
PubChem Substance
99444959
ChemSpider
394486
ZINC
ZINC000006183120
PDBe Ligand
RRR
PDB Entries
1nfw

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 Solubility0.0267 mg/mLALOGPS
logP2.03ALOGPS
logP1.4ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)13.9ChemAxon
pKa (Strongest Basic)8.33ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.37 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity107.79 m3·mol-1ChemAxon
Polarizability43.41 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+0.7332
Caco-2 permeable-0.6871
P-glycoprotein substrateSubstrate0.7166
P-glycoprotein inhibitor IInhibitor0.7547
P-glycoprotein inhibitor IINon-inhibitor0.6175
Renal organic cation transporterNon-inhibitor0.542
CYP450 2C9 substrateNon-substrate0.6548
CYP450 2D6 substrateNon-substrate0.7706
CYP450 3A4 substrateSubstrate0.6388
CYP450 1A2 substrateNon-inhibitor0.7306
CYP450 2C9 inhibitorNon-inhibitor0.697
CYP450 2D6 inhibitorNon-inhibitor0.6724
CYP450 2C19 inhibitorInhibitor0.783
CYP450 3A4 inhibitorInhibitor0.935
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9248
Ames testNon AMES toxic0.6193
CarcinogenicityNon-carcinogens0.7675
BiodegradationNot ready biodegradable0.9964
Rat acute toxicity2.5791 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6548
hERG inhibition (predictor II)Inhibitor0.5322
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

Targets

Details
1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:32 / Updated on June 12, 2020 10:52

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