RONACALERET

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Search structure


Synonyms	Ronacaleret Sb-751689
Status
Molecule Category	UNKNOWN
UNII	DIH95YP7J3
EPA CompTox	DTXSID60892347


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	FQJISUPNMFRIFZ-HXUWFJFHSA-N
Smiles	CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)cc(F)c1F
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

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H31F2NO4
Molecular Weight	447.52
AlogP	3.9
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	78.79
Molecular species	ZWITTERION
Aromatic Rings	2.0
Heavy Atoms	32.0

Bioactivity

Mechanism of Action	Action	Reference
Calcium sensing receptor antagonist	ANTAGONIST	PubMed


Protein: Calcium sensing receptor Description: Extracellular calcium-sensing receptor Organism : Homo sapiens P41180 ENSG00000036828

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family C G protein-coupled receptor Ion receptor (family C GPCR) Calcium sensing receptor Calcium sensing receptor	-	146	-	-	-

Assay Description	Organism	Bioactivity	Reference
Negative allosteric modulator activity at rat calcium sensing receptor expressed in HEK cells	Rattus norvegicus	320.0 nM
Negative allosteric modulator activity at human recombinant calcium sensing receptor expressed in HEK cells	Homo sapiens	146.0 nM
Inhibition of human ERG at 10 uM by whole cell voltage clamp technique	Homo sapiens	10.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1198855
DrugBank	DB05255
FDA SRS	DIH95YP7J3
Guide to Pharmacology	9473
PubChem	10345214
SureChEMBL	SCHEMBL3737849

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).