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
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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
- Weight
- Average: 497.32
Monoisotopic: 496.0880522 - Chemical Formula
- C22H20Cl2F2N4O3
- 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
- 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
- Clinical Trials
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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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1. DetailsProthrombin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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 homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
- Specific Function
- calcium ion binding
- 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