NAV

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

Generic 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
DrugBank Accession Number
DB07548
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 432.3991
Monoisotopic: 432.152158497
Chemical Formula
C20H19F3N6O2
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
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 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)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
312904-60-2
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
[H]N(CC1=C(F)C=CC=N1)C(=O)CN1C(C)=CN=C(N([H])CC(F)(F)C2=CC=CC=N2)C1=O

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)12.28Chemaxon
pKa (Strongest Basic)3.5Chemaxon
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/MSsplash10-0a4i-0209400000-5e462edc30336199b591
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05p9-2291200000-b958f238d671ecc69ce8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bu0-0912500000-aa3f7c0587d1d3878df4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfs-0391000000-6f4ece9db4ee25a2680e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08g0-0972400000-4d990e3cc90c80c1fb67
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0cdj-2391100000-5b8074e76b99d4abc367
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]-194.47902
predicted
DeepCCS 1.0 (2019)
[M+H]+196.83704
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.43983
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 December 11, 2021 01:26