2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide
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Identification
- Generic Name
- 2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide
- DrugBank Accession Number
- DB03202
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 489.469
Monoisotopic: 489.129374144 - Chemical Formula
- C19H22F3N5O5S
- 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 aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Aniline and substituted anilines
- Direct Parent
- Aniline and substituted anilines
- Alternative Parents
- Pyrimidones / Organosulfonamides / Organic sulfonamides / Hydropyrimidines / Alpha-haloketones / Aminosulfonyl compounds / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Lactams show 7 more
- Substituents
- Alkyl fluoride / Alkyl halide / Alpha-haloketone / Amine / Amino acid or derivatives / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group show 26 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, sulfonamide, pyrimidone (CHEBI:45898)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JWSWTHSJMGVOKE-HNNXBMFYSA-N
- InChI
- InChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1
- IUPAC Name
- 2-[2-(4-aminophenyl)-5-methanesulfonamido-6-oxo-1,6-dihydropyrimidin-1-yl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide
- SMILES
- [H][C@](NC(=O)CN1C(=O)C(NS(C)(=O)=O)=CN=C1C1=CC=C(N)C=C1)(C(C)C)C(=O)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289459
- PubChem Substance
- 46505663
- ChemSpider
- 4451425
- ZINC
- ZINC000003870765
- PDBe Ligand
- TFI
- PDB Entries
- 1eat
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 0.00422 mg/mL ALOGPS logP 1.94 ALOGPS logP 0.46 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 8.76 Chemaxon pKa (Strongest Basic) 3.59 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 151.03 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 113.23 m3·mol-1 Chemaxon Polarizability 44.81 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 + 0.9955 Blood Brain Barrier + 0.5518 Caco-2 permeable - 0.639 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.6065 P-glycoprotein inhibitor II Non-inhibitor 0.8034 Renal organic cation transporter Non-inhibitor 0.8935 CYP450 2C9 substrate Non-substrate 0.7078 CYP450 2D6 substrate Non-substrate 0.784 CYP450 3A4 substrate Substrate 0.6111 CYP450 1A2 substrate Non-inhibitor 0.7174 CYP450 2C9 inhibitor Non-inhibitor 0.6966 CYP450 2D6 inhibitor Non-inhibitor 0.8431 CYP450 2C19 inhibitor Non-inhibitor 0.6327 CYP450 3A4 inhibitor Inhibitor 0.6971 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7167 Ames test Non AMES toxic 0.5981 Carcinogenicity Non-carcinogens 0.5878 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4808 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9825 hERG inhibition (predictor II) Inhibitor 0.5702
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01vo-0041900000-09a2c698aae9e7dfede0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0010900000-d977b77fb895d4e44632 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00fu-0295200000-953c95759503f3aa8640 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1292100000-bdd704e178e52a0f76e1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014m-0093000000-3cb23766ad02e8e9c084 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-010a-2952100000-edbdfacab45d5abdbbfa 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]- 198.11595 predictedDeepCCS 1.0 (2019) [M+H]+ 200.51152 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.42404 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52