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

Identification

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Name
2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE
Accession Number
DB07745
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: 329.1664
Monoisotopic: 329.027608216
Chemical Formula
C10H11F3NO6P
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

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
16122525
PubChem Substance
99444216
ChemSpider
17279444
HET
F6F
PDB Entries
2cle / 2clf / 2clm / 4kkx / 4wx2 / 4y6g / 4zqc / 5bw6

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 Solubility0.152 mg/mLALOGPS
logP1.02ALOGPS
logP1.67ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)1.54ChemAxon
pKa (Strongest Basic)-0.85ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.09 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity60.27 m3·mol-1ChemAxon
Polarizability25.88 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6133
Blood Brain Barrier+0.9472
Caco-2 permeable-0.6532
P-glycoprotein substrateNon-substrate0.586
P-glycoprotein inhibitor INon-inhibitor0.7777
P-glycoprotein inhibitor IINon-inhibitor0.8673
Renal organic cation transporterNon-inhibitor0.8534
CYP450 2C9 substrateNon-substrate0.7507
CYP450 2D6 substrateNon-substrate0.7762
CYP450 3A4 substrateNon-substrate0.5305
CYP450 1A2 substrateNon-inhibitor0.7278
CYP450 2C9 inhibitorNon-inhibitor0.8496
CYP450 2D6 inhibitorNon-inhibitor0.9028
CYP450 2C19 inhibitorNon-inhibitor0.7039
CYP450 3A4 inhibitorNon-inhibitor0.8409
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7518
Ames testNon AMES toxic0.6004
CarcinogenicityNon-carcinogens0.8414
BiodegradationNot ready biodegradable0.8327
Rat acute toxicity2.3782 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9275
hERG inhibition (predictor II)Non-inhibitor0.6009
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 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
Benzamide / Phenoxy compound / Benzoyl / Phenol ether / Phosphoethanolamine / Monoalkyl phosphate / Organic phosphoric acid derivative / Phosphoric acid ester / Alkyl phosphate / Carboxamide group
show 16 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 August 02, 2019 08:11