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
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Identification
- Generic 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
- DrugBank Accession Number
- DB07549
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 448.4415
Monoisotopic: 448.183458625 - Chemical Formula
- C21H23F3N6O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProthrombin Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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)
- Affected organisms
- Not Available
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
- External Links
- PDB Entries
- 1mu8
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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
Property Value Source Water Solubility 0.00123 mg/mL ALOGPS logP 0.83 ALOGPS logP 1.26 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 12.38 Chemaxon pKa (Strongest Basic) 3.57 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 102.44 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 122.42 m3·mol-1 Chemaxon Polarizability 42.8 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8394 Blood Brain Barrier + 0.7671 Caco-2 permeable - 0.5835 P-glycoprotein substrate Substrate 0.8285 P-glycoprotein inhibitor I Non-inhibitor 0.7052 P-glycoprotein inhibitor II Non-inhibitor 0.8645 Renal organic cation transporter Non-inhibitor 0.7996 CYP450 2C9 substrate Non-substrate 0.742 CYP450 2D6 substrate Non-substrate 0.7889 CYP450 3A4 substrate Substrate 0.5992 CYP450 1A2 substrate Non-inhibitor 0.8535 CYP450 2C9 inhibitor Non-inhibitor 0.7527 CYP450 2D6 inhibitor Non-inhibitor 0.8001 CYP450 2C19 inhibitor Non-inhibitor 0.725 CYP450 3A4 inhibitor Non-inhibitor 0.9017 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5192 Ames test Non AMES toxic 0.6429 Carcinogenicity Non-carcinogens 0.8327 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6114 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9837 hERG inhibition (predictor II) Inhibitor 0.8491
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.19377 predictedDeepCCS 1.0 (2019) [M+H]+ 193.58932 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.50186 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProthrombin
- 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
- 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