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Identification
NameSR12813
Accession NumberDB04466  (EXPT02953)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS number126411-39-0
WeightAverage: 504.5336
Monoisotopic: 504.240576722
Chemical FormulaC24H42O7P2
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganic phosphonic acids and derivatives
Sub ClassBisphosphonates
Direct ParentBisphosphonates
Alternative Parents
Substituents
  • Phenylpropane
  • Bisphosphonate
  • Phosphonic acid diester
  • Phenol
  • Benzenoid
  • Phosphonic acid ester
  • Monocyclic benzene moiety
  • Ketene acetal or derivatives
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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 and secretion of potentially harmful xenobiotics, drugs and endogenous compounds. Activated by the antibiotic rifampicin and various plant metabolites, such as hyperforin, guggulipid, colupulone, and is...
Gene Name:
NR1I2
Uniprot ID:
O75469
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 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:24