3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE
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Identification
- Generic Name
- 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE
- DrugBank Accession Number
- DB08614
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 488.481
Monoisotopic: 488.134125171 - Chemical Formula
- C20H23F3N4O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChymotrypsin-like elastase family member 1 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Phenylpyridines
- Direct Parent
- Phenylpyridines
- Alternative Parents
- Pyridinones / Dihydropyridines / Sulfuric acid diamides / Benzene and substituted derivatives / Heteroaromatic compounds / Alpha-haloketones / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds show 5 more
- Substituents
- 2-phenylpyridine / Alkyl fluoride / Alkyl halide / Alpha-haloketone / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 19 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
- MYFMPKCOIMRDDD-KRWDZBQOSA-N
- InChI
- InChI=1S/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/t17-/m0/s1
- IUPAC Name
- 2-{3-[(methylsulfamoyl)amino]-2-oxo-6-phenyl-1,2-dihydropyridin-1-yl}-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide
- SMILES
- [H][C@](NC(=O)CN1C(=O)C(NS(=O)(=O)NC)=CC=C1C1=CC=CC=C1)(C(C)C)C(=O)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289460
- PubChem Substance
- 99445085
- ChemSpider
- 4451426
- ZINC
- ZINC000003870910
- PDBe Ligand
- TFK
- PDB Entries
- 1eas
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 0.00659 mg/mL ALOGPS logP 2.45 ALOGPS logP 1.03 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 9.97 Chemaxon pKa (Strongest Basic) 0.23 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 124.68 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 115.91 m3·mol-1 Chemaxon Polarizability 45.15 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9618 Blood Brain Barrier + 0.5996 Caco-2 permeable - 0.6287 P-glycoprotein substrate Substrate 0.6235 P-glycoprotein inhibitor I Inhibitor 0.5369 P-glycoprotein inhibitor II Non-inhibitor 0.8155 Renal organic cation transporter Non-inhibitor 0.8749 CYP450 2C9 substrate Non-substrate 0.6486 CYP450 2D6 substrate Non-substrate 0.7912 CYP450 3A4 substrate Substrate 0.6491 CYP450 1A2 substrate Non-inhibitor 0.7368 CYP450 2C9 inhibitor Non-inhibitor 0.5441 CYP450 2D6 inhibitor Non-inhibitor 0.8449 CYP450 2C19 inhibitor Non-inhibitor 0.5086 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8355 Ames test Non AMES toxic 0.611 Carcinogenicity Non-carcinogens 0.5686 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5396 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9718 hERG inhibition (predictor II) Inhibitor 0.684
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0121900000-5d81f8583405836646a9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-029i-0042900000-0e156a8b0d5d783ef095 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1293000000-2ef5a58acb2a178869e6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01oy-0092300000-d53343c7cc78d3a41ad8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000j-4923000000-50e4f0f5a26fe44b766c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f9w-0492000000-ece3bf2ab564b6bbd902 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]- 193.99739 predictedDeepCCS 1.0 (2019) [M+H]+ 196.39296 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.30548 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Acts upon elastin.
- Gene Name
- CELA1
- Uniprot ID
- Q9UNI1
- Uniprot Name
- Chymotrypsin-like elastase family member 1
- Molecular Weight
- 27797.995 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 21:33 / Updated at June 12, 2020 16:52