Identification

Name
SR12813
Accession Number
DB04466  (EXPT02953)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
126411-39-0
Weight
Average: 504.5336
Monoisotopic: 504.240576722
Chemical Formula
C24H42O7P2
InChI Key
YQLJDECYQDRSBI-UHFFFAOYSA-N
InChI
InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
IUPAC Name
diethyl [2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diethoxyphosphoryl)ethenyl]phosphonate
SMILES
CCOP(=O)(OCC)C(=CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNuclear receptor subfamily 1 group I member 2Not AvailableHuman
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
KEGG Compound
C15628
PubChem Compound
446313
PubChem Substance
46506324
ChemSpider
393705
BindingDB
50030477
ChEBI
77317
ChEMBL
CHEMBL458767
IUPHAR
2763
Guide to Pharmacology
GtP Drug Page
HET
SRL
PDB Entries
1ilh / 1nrl / 3hvl / 4j5x

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 Solubility0.0581 mg/mLALOGPS
logP4.97ALOGPS
logP6.75ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.42ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area91.29 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity133.2 m3·mol-1ChemAxon
Polarizability53.62 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9802
Blood Brain Barrier+0.8302
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.5233
P-glycoprotein inhibitor IInhibitor0.6311
P-glycoprotein inhibitor IINon-inhibitor0.8985
Renal organic cation transporterNon-inhibitor0.896
CYP450 2C9 substrateNon-substrate0.8347
CYP450 2D6 substrateNon-substrate0.794
CYP450 3A4 substrateSubstrate0.5533
CYP450 1A2 substrateNon-inhibitor0.6035
CYP450 2C9 inhibitorNon-inhibitor0.5905
CYP450 2D6 inhibitorNon-inhibitor0.9014
CYP450 2C19 inhibitorNon-inhibitor0.535
CYP450 3A4 inhibitorNon-inhibitor0.7815
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6848
Ames testNon AMES toxic0.7872
CarcinogenicityNon-carcinogens0.5516
BiodegradationNot ready biodegradable0.9166
Rat acute toxicity3.1576 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5112
hERG inhibition (predictor II)Non-inhibitor0.9081
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 bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Sub Class
Bisphosphonates
Direct Parent
Bisphosphonates
Alternative Parents
Phenylpropanes / Phosphonic acid diesters / Phenols / Phosphonic acid esters / Ketene acetals / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Phenylpropane / Bisphosphonate / Phosphonic acid diester / Phenol / Benzenoid / Phosphonic acid ester / Monocyclic benzene moiety / Ketene acetal or derivatives / Organic oxygen compound / Organopnictogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
phenols, organic phosphonate (CHEBI:77317)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear receptor that binds and is activated by variety of endogenous and xenobiotic compounds. Transcription factor that activates the transcription of multiple genes involved in the metabolism an...
Gene Name
NR1I2
Uniprot ID
O75469
Uniprot Name
Nuclear receptor subfamily 1 group I member 2
Molecular Weight
49761.245 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:28