Identification
- Generic Name
- 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE
- DrugBank Accession Number
- DB07748
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE (DB07748)
- Weight
- Average: 365.22
Monoisotopic: 364.994593528 - Chemical Formula
- C9H11F3NO7PS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Benzenesulfonyl compounds / Phosphoethanolamines / Phenoxy compounds / Phenol ethers / Monoalkyl phosphates / Organosulfonamides / Aminosulfonyl compounds / Trihalomethanes / Organopnictogen compounds / Organooxygen compounds show 5 more
- Substituents
- Alkyl fluoride / Alkyl halide / Alkyl phosphate / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Halomethane / Hydrocarbon derivative / Monoalkyl phosphate 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
- JDDKDMFCTOZVCJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H11F3NO7PS/c10-9(11,12)20-7-1-3-8(4-2-7)22(17,18)13-5-6-19-21(14,15)16/h1-4,13H,5-6H2,(H2,14,15,16)
- IUPAC Name
- {2-[4-(trifluoromethoxy)benzenesulfonamido]ethoxy}phosphonic acid
- SMILES
- OP(O)(=O)OCCNS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16122526
- PubChem Substance
- 99444219
- ChemSpider
- 17279445
- ZINC
- ZINC000016051904
- PDBe Ligand
- F9F
- PDB Entries
- 2cli / 2cll / 3pr2 / 4hn4 / 4hpj / 4hpx / 4ht3 / 4xug / 5cgq / 6c73 … show 32 more
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 3.45 mg/mL ALOGPS logP 0.77 ALOGPS logP 1.42 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 1.5 Chemaxon pKa (Strongest Basic) -5.3 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 122.16 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 63.35 m3·mol-1 Chemaxon Polarizability 27.83 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 + 0.9614 Blood Brain Barrier + 0.8243 Caco-2 permeable - 0.6251 P-glycoprotein substrate Non-substrate 0.6867 P-glycoprotein inhibitor I Non-inhibitor 0.6984 P-glycoprotein inhibitor II Non-inhibitor 0.6997 Renal organic cation transporter Non-inhibitor 0.8012 CYP450 2C9 substrate Non-substrate 0.6566 CYP450 2D6 substrate Non-substrate 0.7952 CYP450 3A4 substrate Non-substrate 0.5398 CYP450 1A2 substrate Non-inhibitor 0.6703 CYP450 2C9 inhibitor Non-inhibitor 0.6647 CYP450 2D6 inhibitor Non-inhibitor 0.9014 CYP450 2C19 inhibitor Non-inhibitor 0.6926 CYP450 3A4 inhibitor Non-inhibitor 0.8333 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6211 Ames test Non AMES toxic 0.6316 Carcinogenicity Non-carcinogens 0.7185 Biodegradation Not ready biodegradable 0.947 Rat acute toxicity 2.3321 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8042 hERG inhibition (predictor II) Non-inhibitor 0.6156
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Tryptophan synthase activity
- Specific Function
- The alpha subunit is responsible for the aldol cleavage of indoleglycerol phosphate to indole and glyceraldehyde 3-phosphate.
- 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]
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Tryptophan synthase activity
- Specific Function
- The beta subunit is responsible for the synthesis of L-tryptophan from indole and L-serine.
- 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