2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE
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Identification
- Generic Name
- 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE
- DrugBank Accession Number
- DB07745
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 329.1664
Monoisotopic: 329.027608216 - Chemical Formula
- C10H11F3NO6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTryptophan synthase alpha chain Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) UTryptophan synthase beta chain Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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 benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzamides
- Alternative Parents
- Phosphoethanolamines / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Monoalkyl phosphates / Trihalomethanes / Secondary carboxylic acid amides / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 4 more
- Substituents
- Alkyl fluoride / Alkyl halide / Alkyl phosphate / Aromatic homomonocyclic compound / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative / Halomethane / Hydrocarbon derivative show 16 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
- YAHFSBJEYPSDPU-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H11F3NO6P/c11-10(12,13)20-8-3-1-7(2-4-8)9(15)14-5-6-19-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H2,16,17,18)
- IUPAC Name
- (2-{[4-(trifluoromethoxy)phenyl]formamido}ethoxy)phosphonic acid
- SMILES
- OP(O)(=O)OCCNC(=O)C1=CC=C(OC(F)(F)F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16122525
- PubChem Substance
- 99444216
- ChemSpider
- 17279444
- ZINC
- ZINC000016051902
- PDBe Ligand
- F6F
- PDB Entries
- 2cle / 2clf / 2clm / 4kkx / 4wx2 / 4y6g / 4zqc / 5bw6 / 7ku9 / 7ly8 … show 3 more
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 0.152 mg/mL ALOGPS logP 1.02 ALOGPS logP 1.67 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 1.54 Chemaxon pKa (Strongest Basic) -0.85 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 105.09 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 60.27 m3·mol-1 Chemaxon Polarizability 25.88 Å3 Chemaxon Number of Rings 1 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 + 0.6133 Blood Brain Barrier + 0.9472 Caco-2 permeable - 0.6532 P-glycoprotein substrate Non-substrate 0.586 P-glycoprotein inhibitor I Non-inhibitor 0.7777 P-glycoprotein inhibitor II Non-inhibitor 0.8673 Renal organic cation transporter Non-inhibitor 0.8534 CYP450 2C9 substrate Non-substrate 0.7507 CYP450 2D6 substrate Non-substrate 0.7762 CYP450 3A4 substrate Non-substrate 0.5305 CYP450 1A2 substrate Non-inhibitor 0.7278 CYP450 2C9 inhibitor Non-inhibitor 0.8496 CYP450 2D6 inhibitor Non-inhibitor 0.9028 CYP450 2C19 inhibitor Non-inhibitor 0.7039 CYP450 3A4 inhibitor Non-inhibitor 0.8409 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7518 Ames test Non AMES toxic 0.6004 Carcinogenicity Non-carcinogens 0.8414 Biodegradation Not ready biodegradable 0.8327 Rat acute toxicity 2.3782 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9275 hERG inhibition (predictor II) Non-inhibitor 0.6009
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-5920000000-5abbb1cd9f138b948c32 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0490000000-48709d07e30d117cea7c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1009000000-191d19abc9abd1d1194d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0019-0950000000-d0cd886e42fda80fa63f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-205c6e94d76746f3b045 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ku-8900000000-0194aee25c606b03d348 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9300000000-4ca588026b7728b5649e 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]- 153.0471 predictedDeepCCS 1.0 (2019) [M+H]+ 155.4051 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.49825 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTryptophan synthase alpha chain
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- The alpha subunit is responsible for the aldol cleavage of indoleglycerol phosphate to indole and glyceraldehyde 3-phosphate.
- Specific Function
- tryptophan synthase activity
- Gene Name
- trpA
- Uniprot ID
- P00929
- Uniprot Name
- Tryptophan synthase alpha chain
- Molecular Weight
- 28670.485 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]
2. DetailsTryptophan synthase beta chain
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- The beta subunit is responsible for the synthesis of L-tryptophan from indole and L-serine.
- Specific Function
- identical protein binding
- Gene Name
- trpB
- Uniprot ID
- P0A2K1
- Uniprot Name
- Tryptophan synthase beta chain
- Molecular Weight
- 42867.63 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 21:25 / Updated at June 12, 2020 16:52