(1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)

Identification

Generic Name
(1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
DrugBank Accession Number
DB06830
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 276.1611
Monoisotopic: 276.052775954
Chemical Formula
C7H18O7P2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGeranylgeranyl pyrophosphate synthaseNot AvailableHumans
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
Adverseeffects
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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 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
Organic phosphonic acids / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Bisphosphonate / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid / Organophosphorus compound / Organopnictogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IJEGNOYPWRBKAE-UHFFFAOYSA-N
InChI
InChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)
IUPAC Name
(1-hydroxy-1-phosphonoheptyl)phosphonic acid
SMILES
CCCCCCC(O)(P(O)(O)=O)P(O)(O)=O

References

General References
Not Available
PubChem Compound
5276520
PubChem Substance
99443301
ChemSpider
4440481
BindingDB
25298
ChEMBL
CHEMBL55264
ZINC
ZINC000024951879
PDBe Ligand
028
PDB Entries
2z50

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility11.0 mg/mLALOGPS
logP0.15ALOGPS
logP-0.035ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)0.69ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.29 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity57.59 m3·mol-1ChemAxon
Polarizability23.73 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8386
Blood Brain Barrier+0.8165
Caco-2 permeable-0.6504
P-glycoprotein substrateSubstrate0.534
P-glycoprotein inhibitor INon-inhibitor0.9211
P-glycoprotein inhibitor IINon-inhibitor0.9793
Renal organic cation transporterNon-inhibitor0.9671
CYP450 2C9 substrateNon-substrate0.7798
CYP450 2D6 substrateNon-substrate0.8213
CYP450 3A4 substrateNon-substrate0.6175
CYP450 1A2 substrateNon-inhibitor0.7815
CYP450 2C9 inhibitorNon-inhibitor0.8441
CYP450 2D6 inhibitorNon-inhibitor0.8902
CYP450 2C19 inhibitorNon-inhibitor0.8286
CYP450 3A4 inhibitorNon-inhibitor0.9207
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9787
Ames testNon AMES toxic0.8131
CarcinogenicityNon-carcinogens0.6904
BiodegradationNot ready biodegradable0.6265
Rat acute toxicity1.8424 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8688
hERG inhibition (predictor II)Non-inhibitor0.7866
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

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Catalyzes the trans-addition of the three molecules of IPP onto DMAPP to form geranylgeranyl pyrophosphate, an important precursor of carotenoids and geranylated proteins.
Gene Name
GGPS1
Uniprot ID
O95749
Uniprot Name
Geranylgeranyl pyrophosphate synthase
Molecular Weight
34870.625 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. [Article]

Drug created on September 15, 2010 21:16 / Updated on June 12, 2020 16:52