Neridronic Acid

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Neridronic Acid
Accession Number
DB11620
Type
Small Molecule
Groups
Experimental, Investigational
Description
Not Available
Structure
Thumb
Synonyms
  • (6-amino-1-hydroxyhexylidene)diphosphonic acid
  • Neridronate
Product Ingredients
IngredientUNIICASInChI Key
Neridronate sodiumH6JVB49Q0F80729-79-9MHYULJPRWPTMTD-UHFFFAOYSA-M
Categories
UNII
8U27U3RIN4
CAS number
79778-41-9
Weight
Average: 277.15
Monoisotopic: 277.048025887
Chemical Formula
C6H17NO7P2
InChI Key
PUUSSSIBPPTKTP-UHFFFAOYSA-N
InChI
InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
IUPAC Name
(6-amino-1-hydroxy-1-phosphonohexyl)phosphonic acid
SMILES
NCCCCCC(O)(P(O)(O)=O)P(O)(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
71237
PubChem Substance
347828013
ChemSpider
64372
BindingDB
50098383
ChEBI
135145
ChEMBL
CHEMBL55214
HET
NRD
PDB Entries
5er8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentBone destruction / Thalassemia Intermedia (TI) / Thalassemia Major (TM)1
2Unknown StatusTreatmentKnee Osteoarthritis (Knee OA)1
2, 3CompletedTreatmentComplex Regional Pain Syndrome, Type I1
3Active Not RecruitingTreatmentComplex Regional Pain Syndrome (CRPS)1
3Not Yet RecruitingTreatmentComplex Regional Pain Syndrome (CRPS)1

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 Solubility13.5 mg/mLALOGPS
logP-1ALOGPS
logP-3.4ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)0.69ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area161.31 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.58 m3·mol-1ChemAxon
Polarizability23.15 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

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
Organic phosphonic acids / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
Substituents
Bisphosphonate / Organophosphonic acid / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Primary amine / Organophosphorus compound / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Drug created on August 26, 2016 10:09 / Updated on May 02, 2018 01:36