2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxypyridin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
Identification
- Generic Name
- 2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxypyridin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
- DrugBank Accession Number
- DB04722
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxypyridin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide (DB04722)
- Weight
- Average: 497.32
Monoisotopic: 496.0880522 - Chemical Formula
- C22H20Cl2F2N4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QNBCEVFVDCKHNZ-AZZXOVNPSA-N
- InChI
- InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H,28,31)/b27-20+/t14-/m1/s1
- IUPAC Name
- 2-(2-{[(2E)-5-chloro-6-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-1-hydroxy-1,2-dihydropyridin-2-ylidene]amino}-1,1-difluoroethyl)pyridin-1-ium-1-olate
- SMILES
- C[C@@H](NC(=O)CC1=C(Cl)C=C\C(=N/CC(F)(F)C2=CC=CC=[N+]2[O-])N1O)C1=CC(Cl)=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1z71
Clinical Trials
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 0.000809 mg/mL ALOGPS logP 4.32 ALOGPS logP 1.59 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 12.03 Chemaxon pKa (Strongest Basic) 6.31 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 91.87 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 124.2 m3·mol-1 Chemaxon Polarizability 47.28 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9406 Blood Brain Barrier + 0.9073 Caco-2 permeable - 0.6032 P-glycoprotein substrate Non-substrate 0.5197 P-glycoprotein inhibitor I Non-inhibitor 0.7599 P-glycoprotein inhibitor II Non-inhibitor 0.8553 Renal organic cation transporter Non-inhibitor 0.8674 CYP450 2C9 substrate Non-substrate 0.5744 CYP450 2D6 substrate Non-substrate 0.8126 CYP450 3A4 substrate Substrate 0.6463 CYP450 1A2 substrate Non-inhibitor 0.6286 CYP450 2C9 inhibitor Non-inhibitor 0.637 CYP450 2D6 inhibitor Non-inhibitor 0.7906 CYP450 2C19 inhibitor Inhibitor 0.5161 CYP450 3A4 inhibitor Inhibitor 0.6118 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8769 Ames test AMES toxic 0.5204 Carcinogenicity Non-carcinogens 0.7458 Biodegradation Not ready biodegradable 0.9923 Rat acute toxicity 2.6230 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9678 hERG inhibition (predictor II) Inhibitor 0.5113
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)
Not Available
Targets
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- 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 11, 2007 17:49 / Updated at June 12, 2020 16:52