ELOCALCITOL


Synonyms	Bxl-628 Elocalcitol Ro-26-9228
Status
Molecule Category	UNKNOWN
UNII	2WDS5F2V6Q


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

Structure


InChI Key	XDBOQJCMEXOPMU-BAHYQGKPSA-N
Smiles	C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(CC)CC)=CCC23)C[C@@H](O)C[C@@H]1O
InChI	InChI=1S/C29H44O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h8,12-14,17,20,24,26-27,30-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26?,27-,28+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H44O3
Molecular Weight	440.67
AlogP	6.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	60.69
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	32.0

Bioactivity

Mechanism of Action	Action	Reference
Vitamin D receptor agonist	AGONIST	PubMed PubMed


Protein: Vitamin D receptor Description: Vitamin D3 receptor Organism : Homo sapiens P11473 ENSG00000111424

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL3545094
FDA SRS	2WDS5F2V6Q
PubChem	11396600
SureChEMBL	SCHEMBL17637812

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).