Ronacaleret

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

Identification

Name
Ronacaleret
Accession Number
DB05255
Type
Small Molecule
Groups
Investigational
Description

Ronacaleret is a calcium-sensing receptor antagonist.

Structure
Thumb
Synonyms
Not Available
Product Ingredients
IngredientUNIICASInChI Key
Ronacaleret hydrochlorideLZM2DSH251702686-96-2BQGSCEAKPBWIDI-VEIFNGETSA-N
Categories
UNII
DIH95YP7J3
CAS number
753449-67-1
Weight
Average: 447.523
Monoisotopic: 447.222114808
Chemical Formula
C25H31F2NO4
InChI Key
FQJISUPNMFRIFZ-HXUWFJFHSA-N
InChI
InChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)/t20-/m1/s1
IUPAC Name
3-{3-[(2R)-3-{[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy]-4,5-difluorophenyl}propanoic acid
SMILES
CC(C)(CC1CC2=C(C1)C=CC=C2)NC[[email protected]@H](O)COC1=CC(CCC(O)=O)=CC(F)=C1F

Pharmacology

Indication

Post-menopausal women with osteoporosis

Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action

751689 is novel small molecules that work by antagonizing calcium-sensing receptors on the surface of the parathyroid gland, thereby triggering a transient release of the body's own stores of parathyroid hormone (PTH). This release of PTH may have the potential to rebuild the bone mass lost as a result of osteoporosis and improve overall bone microarchitecture in these patients.

TargetActionsOrganism
UExtracellular calcium-sensing receptorNot AvailableHuman
UProbable G-protein coupled receptor 110Not 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
  • Humans and other mammals
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
10345214
PubChem Substance
347827720
ChemSpider
8520672
BindingDB
50346036
ChEMBL
CHEMBL1198855

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableBone destruction / Healthy Volunteers / One to five years postmenopausal1
1CompletedSupportive CareTransplantation, Bone Marrow1
1CompletedTreatmentTransplantation, Stem Cell1
2TerminatedTreatmentBone destruction1

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 Solubility0.00145 mg/mLALOGPS
logP2.37ALOGPS
logP2.21ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)3.23ChemAxon
pKa (Strongest Basic)9.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area78.79 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity118.36 m3·mol-1ChemAxon
Polarizability47.78 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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 phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Phenylpropanoic acids
Sub Class
Not Available
Direct Parent
Phenylpropanoic acids
Alternative Parents
Indanes / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Aralkylamines / Fluorobenzenes / Aryl fluorides / 1,2-aminoalcohols / Amino acids / Secondary alcohols
show 7 more
Substituents
3-phenylpropanoic-acid / Indane / Phenoxy compound / Phenol ether / Alkyl aryl ether / Aralkylamine / Fluorobenzene / Halobenzene / Aryl fluoride / Benzenoid
show 24 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Phosphatidylinositol phospholipase c activity
Specific Function
Senses changes in the extracellular concentration of calcium ions. The activity of this receptor is mediated by a G-protein that activates a phosphatidylinositol-calcium second messenger system.
Gene Name
CASR
Uniprot ID
P41180
Uniprot Name
Extracellular calcium-sensing receptor
Molecular Weight
120672.385 Da
References
  1. Fitzpatrick LA, Dabrowski CE, Cicconetti G, Gordon DN, Papapoulos S, Bone HG 3rd, Bilezikian JP: The effects of ronacaleret, a calcium-sensing receptor antagonist, on bone mineral density and biochemical markers of bone turnover in postmenopausal women with low bone mineral density. J Clin Endocrinol Metab. 2011 Aug;96(8):2441-9. doi: 10.1210/jc.2010-2855. Epub 2011 May 18. [PubMed:21593114]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
G-protein coupled receptor activity
Specific Function
Orphan receptor.
Gene Name
ADGRF1
Uniprot ID
Q5T601
Uniprot Name
Adhesion G-protein coupled receptor F1
Molecular Weight
101363.665 Da

Drug created on November 18, 2007 11:09 / Updated on December 01, 2017 17:35