2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE

Identification

Name
2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE
Accession Number
DB07549
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 448.4415
Monoisotopic: 448.183458625
Chemical Formula
C21H23F3N6O2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProthrombinNot 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
Learn about our commercial Adverse Effects data.
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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

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Methylpyridines
Direct Parent
Methylpyridines
Alternative Parents
Pyridinium derivatives / Pyrazines / Aryl fluorides / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides
show 5 more
Substituents
Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organofluorine compound, pyridinium salt, pyrazines, monocarboxylic acid amide (CHEBI:41385)

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WOYBPRBUPLYTPY-UHFFFAOYSA-P
InChI
InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)/p+2
IUPAC Name
2-{[2,2-difluoro-2-(pyridin-1-ium-2-yl)ethyl]amino}-4-({[(3-fluoro-4-methylpyridin-2-yl)methyl]carbamoyl}methyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium
SMILES
CC1=C[NH+]=C(NCC(F)(F)C2=[NH+]C=CC=C2)C(=O)N1CC(=O)NCC1=C(F)C(C)=CC=N1

References

General References
Not Available
PubChem Compound
6323250
PubChem Substance
99444020
ChemSpider
4883336
PDBe Ligand
CDB
PDB Entries
1mu8

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 Solubility0.00123 mg/mLALOGPS
logP0.83ALOGPS
logP1.26ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)3.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area102.44 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity122.42 m3·mol-1ChemAxon
Polarizability42.8 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8394
Blood Brain Barrier+0.7671
Caco-2 permeable-0.5835
P-glycoprotein substrateSubstrate0.8285
P-glycoprotein inhibitor INon-inhibitor0.7052
P-glycoprotein inhibitor IINon-inhibitor0.8645
Renal organic cation transporterNon-inhibitor0.7996
CYP450 2C9 substrateNon-substrate0.742
CYP450 2D6 substrateNon-substrate0.7889
CYP450 3A4 substrateSubstrate0.5992
CYP450 1A2 substrateNon-inhibitor0.8535
CYP450 2C9 inhibitorNon-inhibitor0.7527
CYP450 2D6 inhibitorNon-inhibitor0.8001
CYP450 2C19 inhibitorNon-inhibitor0.725
CYP450 3A4 inhibitorNon-inhibitor0.9017
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5192
Ames testNon AMES toxic0.6429
CarcinogenicityNon-carcinogens0.8327
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6114 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9837
hERG inhibition (predictor II)Inhibitor0.8491
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

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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 15:23 / Updated on June 12, 2020 10:52

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