2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-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-6-PYRIDINYL)METHYL]ACETAMIDE
Accession Number
DB07548
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 432.3991
Monoisotopic: 432.152158497
Chemical Formula
C20H19F3N6O2
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 aminopyrazines. These are organic compounds containing an amino group attached to a pyrazine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrazines
Direct Parent
Aminopyrazines
Alternative Parents
Secondary alkylarylamines / Pyridines and derivatives / Imidolactams / Aryl fluorides / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Amino acids and derivatives / Azacyclic compounds / Organopnictogen compounds
show 5 more
Substituents
Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aminopyrazine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Carbonyl group
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organofluorine compound, pyrazines, aminoalkylpyridine (CHEBI:41493)

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JXHWVKOKYDAROD-UHFFFAOYSA-N
InChI
InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)
IUPAC Name
2-(3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-6-methyl-2-oxo-1,2-dihydropyrazin-1-yl)-N-[(3-fluoropyridin-2-yl)methyl]acetamide
SMILES
CC1=CN=C(NCC(F)(F)C2=CC=CC=N2)C(=O)N1CC(=O)NCC1=C(F)C=CC=N1

References

General References
Not Available
PubChem Compound
447219
PubChem Substance
99444019
ChemSpider
394375
BindingDB
50123491
ChEMBL
CHEMBL141889
ZINC
ZINC000000602992
PDBe Ligand
CDA
PDB Entries
1mu6

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 Solubility0.0246 mg/mLALOGPS
logP1.83ALOGPS
logP0.75ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.66ChemAxon
pKa (Strongest Basic)3.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area99.58 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity104.66 m3·mol-1ChemAxon
Polarizability39.86 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9099
Blood Brain Barrier+0.8998
Caco-2 permeable-0.5901
P-glycoprotein substrateSubstrate0.7941
P-glycoprotein inhibitor INon-inhibitor0.5318
P-glycoprotein inhibitor IINon-inhibitor0.9242
Renal organic cation transporterNon-inhibitor0.7404
CYP450 2C9 substrateNon-substrate0.7428
CYP450 2D6 substrateNon-substrate0.7909
CYP450 3A4 substrateSubstrate0.5539
CYP450 1A2 substrateNon-inhibitor0.7966
CYP450 2C9 inhibitorNon-inhibitor0.5971
CYP450 2D6 inhibitorNon-inhibitor0.8349
CYP450 2C19 inhibitorNon-inhibitor0.7315
CYP450 3A4 inhibitorNon-inhibitor0.8528
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7814
Ames testNon AMES toxic0.7099
CarcinogenicityNon-carcinogens0.8134
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5625 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9673
hERG inhibition (predictor II)Inhibitor0.7681
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. Prothrombin
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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