NAV

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

Identification

Generic Name
2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE
DrugBank Accession Number
DB07550
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 467.829
Monoisotopic: 467.097201757
Chemical Formula
C20H17ClF3N5O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 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 / Fluorobenzenes / Pyridinium derivatives / Aryl chlorides / Aryl fluorides / Imidolactams / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Lactams
show 8 more
Substituents
Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aminopyrazine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle
show 25 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZIGSBBKEPNQXRG-UHFFFAOYSA-N
InChI
InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)
IUPAC Name
2-(2-{[5-chloro-4-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-3-oxo-3,4-dihydropyrazin-2-yl]amino}-1,1-difluoroethyl)pyridin-1-ium-1-olate
SMILES
[O-][N+]1=CC=CC=C1C(F)(F)CNC1=NC=C(Cl)N(CC(=O)NCC2=C(F)C=CC=C2)C1=O

References

General References
Not Available
PubChem Compound
656913
PubChem Substance
99444021
ChemSpider
571162
BindingDB
50126302
ChEMBL
CHEMBL282837
ZINC
ZINC000000591438
PDBe Ligand
CDD
PDB Entries
1mue

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility0.00314 mg/mLALOGPS
logP2.92ALOGPS
logP1.14Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)12.82Chemaxon
pKa (Strongest Basic)2.13Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area100.74 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity119.93 m3·mol-1Chemaxon
Polarizability41.4 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8559
Blood Brain Barrier+0.9338
Caco-2 permeable-0.623
P-glycoprotein substrateSubstrate0.6608
P-glycoprotein inhibitor INon-inhibitor0.7416
P-glycoprotein inhibitor IINon-inhibitor0.9022
Renal organic cation transporterNon-inhibitor0.8253
CYP450 2C9 substrateNon-substrate0.8204
CYP450 2D6 substrateNon-substrate0.8126
CYP450 3A4 substrateSubstrate0.5558
CYP450 1A2 substrateNon-inhibitor0.7691
CYP450 2C9 inhibitorNon-inhibitor0.587
CYP450 2D6 inhibitorNon-inhibitor0.8367
CYP450 2C19 inhibitorNon-inhibitor0.5485
CYP450 3A4 inhibitorNon-inhibitor0.5075
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.751
Ames testNon AMES toxic0.5259
CarcinogenicityNon-carcinogens0.7072
BiodegradationNot ready biodegradable0.9967
Rat acute toxicity2.5624 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9495
hERG inhibition (predictor II)Inhibitor0.6406
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-196.60335
predicted
DeepCCS 1.0 (2019)
[M+H]+198.96135
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.0545
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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. [Article]

Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52