N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE

Identification

Name
N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE
Accession Number
DB07800
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: 480.923
Monoisotopic: 480.065903449
Chemical Formula
C23H17ClN4O4S
InChI Key
MIJGLXFQYBTIFY-UHFFFAOYSA-N
InChI
InChI=1S/C23H17ClN4O4S/c24-17-10-13-21(25-15-17)27-33(31,32)20-6-2-1-5-19(20)26-23(30)16-8-11-18(12-9-16)28-14-4-3-7-22(28)29/h1-15H,(H,25,27)(H,26,30)
IUPAC Name
N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxo-1,2-dihydropyridin-1-yl)benzamide
SMILES
ClC1=CN=C(NS(=O)(=O)C2=C(NC(=O)C3=CC=C(C=C3)N3C=CC=CC3=O)C=CC=C2)C=C1

Pharmacology

Indication
Not Available
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
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

References

General References
Not Available
External Links
PubChem Compound
24794406
PubChem Substance
99444271
ChemSpider
22377200
BindingDB
50377653
ChEMBL
CHEMBL402761
ZINC
ZINC000024974122
PDBe Ligand
FXA
PDB Entries
3cen

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 Solubility0.00349 mg/mLALOGPS
logP3.58ALOGPS
logP3.46ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)6.22ChemAxon
pKa (Strongest Basic)0.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area108.47 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity128.05 m3·mol-1ChemAxon
Polarizability48 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9525
Blood Brain Barrier-0.5054
Caco-2 permeable-0.6881
P-glycoprotein substrateNon-substrate0.8636
P-glycoprotein inhibitor INon-inhibitor0.8162
P-glycoprotein inhibitor IINon-inhibitor0.6956
Renal organic cation transporterNon-inhibitor0.907
CYP450 2C9 substrateNon-substrate0.5626
CYP450 2D6 substrateNon-substrate0.8413
CYP450 3A4 substrateNon-substrate0.6417
CYP450 1A2 substrateNon-inhibitor0.7689
CYP450 2C9 inhibitorInhibitor0.5103
CYP450 2D6 inhibitorNon-inhibitor0.864
CYP450 2C19 inhibitorNon-inhibitor0.7262
CYP450 3A4 inhibitorNon-inhibitor0.648
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5387
Ames testNon AMES toxic0.8323
CarcinogenicityNon-carcinogens0.7344
BiodegradationNot ready biodegradable0.9842
Rat acute toxicity2.0203 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9823
hERG inhibition (predictor II)Non-inhibitor0.7644
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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
Benzenesulfonamides / Benzamides / Benzenesulfonyl compounds / Benzoyl derivatives / Pyridinones / Dihydropyridines / Aryl chlorides / Organosulfonamides / Imidolactams / Heteroaromatic compounds
show 10 more
Substituents
Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzamide / Benzanilide / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid or derivatives
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not 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 15:26 / Updated on June 12, 2020 10:52

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