2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE

Identification

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Name
2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE
Accession Number
DB07748
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 365.22
Monoisotopic: 364.994593528
Chemical Formula
C9H11F3NO7PS
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTryptophan synthase alpha chainNot AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
UTryptophan synthase beta chainNot AvailableSalmonella 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
16122526
PubChem Substance
99444219
ChemSpider
17279445
HET
F9F
PDB Entries
2cli / 2cll / 3pr2 / 4hn4 / 4hpj / 4hpx / 4ht3 / 4xug / 5cgq / 6c73
show 3 more

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility3.45 mg/mLALOGPS
logP0.77ALOGPS
logP1.42ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.5ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area122.16 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity63.35 m3·mol-1ChemAxon
Polarizability27.83 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9614
Blood Brain Barrier+0.8243
Caco-2 permeable-0.6251
P-glycoprotein substrateNon-substrate0.6867
P-glycoprotein inhibitor INon-inhibitor0.6984
P-glycoprotein inhibitor IINon-inhibitor0.6997
Renal organic cation transporterNon-inhibitor0.8012
CYP450 2C9 substrateNon-substrate0.6566
CYP450 2D6 substrateNon-substrate0.7952
CYP450 3A4 substrateNon-substrate0.5398
CYP450 1A2 substrateNon-inhibitor0.6703
CYP450 2C9 inhibitorNon-inhibitor0.6647
CYP450 2D6 inhibitorNon-inhibitor0.9014
CYP450 2C19 inhibitorNon-inhibitor0.6926
CYP450 3A4 inhibitorNon-inhibitor0.8333
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6211
Ames testNon AMES toxic0.6316
CarcinogenicityNon-carcinogens0.7185
BiodegradationNot ready biodegradable0.947
Rat acute toxicity2.3321 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8042
hERG inhibition (predictor II)Non-inhibitor0.6156
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Benzenesulfonamide / Benzenesulfonyl group / Phenoxy compound / Phenol ether / Phosphoethanolamine / Monoalkyl phosphate / Organic phosphoric acid derivative / Phosphoric acid ester / Alkyl phosphate / Organosulfonic acid amide
show 19 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

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
  1. 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. [PubMed:10592235]
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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:25 / Updated on September 02, 2019 18:41