(2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE
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Identification
- Generic Name
- (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE
- DrugBank Accession Number
- DB07246
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 404.361
Monoisotopic: 404.065376905 - Chemical Formula
- C16H15F3N2O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMatrix metalloproteinase-9 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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Diphenylethers
- Alternative Parents
- Diarylethers / Alpha amino acids and derivatives / Benzenesulfonyl compounds / Phenoxy compounds / Phenol ethers / Sulfones / Hydroxamic acids / Organopnictogen compounds / Organofluorides / Organic oxides show 4 more
- Substituents
- Alkyl fluoride / Alkyl halide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aromatic homomonocyclic compound / Benzenesulfonyl group / Carbonyl group / Carboxylic acid derivative / Diaryl ether show 19 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MKRPIBSCGZAUCH-OAHLLOKOSA-N
- InChI
- InChI=1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1
- IUPAC Name
- (2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-[(4-phenoxybenzenesulfonyl)methyl]propanamide
- SMILES
- N[C@](CS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)(C(=O)NO)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16129579
- PubChem Substance
- 99443717
- ChemSpider
- 17286395
- ZINC
- ZINC000016052326
- PDBe Ligand
- 7MR
- PDB Entries
- 2ow1
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 0.0258 mg/mL ALOGPS logP 2.4 ALOGPS logP 1.58 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 6.81 Chemaxon pKa (Strongest Basic) 1.86 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 118.72 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 88.59 m3·mol-1 Chemaxon Polarizability 34.16 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9332 Blood Brain Barrier + 0.5316 Caco-2 permeable - 0.6328 P-glycoprotein substrate Non-substrate 0.5489 P-glycoprotein inhibitor I Non-inhibitor 0.7372 P-glycoprotein inhibitor II Non-inhibitor 0.9336 Renal organic cation transporter Non-inhibitor 0.914 CYP450 2C9 substrate Non-substrate 0.7373 CYP450 2D6 substrate Non-substrate 0.8053 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.7386 CYP450 2C9 inhibitor Non-inhibitor 0.7332 CYP450 2D6 inhibitor Non-inhibitor 0.8511 CYP450 2C19 inhibitor Non-inhibitor 0.5775 CYP450 3A4 inhibitor Inhibitor 0.5829 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.654 Ames test Non AMES toxic 0.5819 Carcinogenicity Non-carcinogens 0.5811 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4969 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9972 hERG inhibition (predictor II) Non-inhibitor 0.6917
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-6295000000-1765b5ad72e2a77a8a0d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-58c40fb688a3e673f4a6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0003900000-b1cd4a9e66df488a1e1a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1410900000-5bf2c2097e634b6de355 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-0961000000-c70c252a0bdbda73637b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-009i-1926100000-5d5e9139fd889d739771 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f96-6229000000-a03c211a4fbb31ff6a92 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]- 174.99294 predictedDeepCCS 1.0 (2019) [M+H]+ 177.3885 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.19801 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMatrix metalloproteinase-9
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- May play an essential role in local proteolysis of the extracellular matrix and in leukocyte migration. Could play a role in bone osteoclastic resorption. Cleaves KiSS1 at a Gly-|-Leu bond. Cleaves...
- Gene Name
- MMP9
- Uniprot ID
- P14780
- Uniprot Name
- Matrix metalloproteinase-9
- Molecular Weight
- 78457.51 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 21:19 / Updated at June 12, 2020 16:52