TECALCET


Synonyms	Tecalcet
Status
Molecule Category	UNKNOWN
UNII	8I16YLE4US
EPA CompTox	DTXSID90164084


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

Structure


InChI Key	ZVQUCWXZCKWZBP-CQSZACIVSA-N
Smiles	COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1
InChI	InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H22ClNO
Molecular Weight	303.83
AlogP	4.63
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	21.26
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity	Reference
Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay	Homo sapiens	194.0 nM
Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay	Homo sapiens	80.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL292376
FDA SRS	8I16YLE4US
Guide to Pharmacology	718
PubChem	158797
SureChEMBL	SCHEMBL311950
ZINC	ZINC000001538900

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).

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).