EcoDrugPlus


Synonyms	Bxl-628 Elocalcitol Ro-26-9228
Status
Molecule Category	Free-form
UNII	2WDS5F2V6Q
EPA CompTox	DTXSID10173774

Datasets:

Active Pharmaceutical Ingredients

Bioactive chemicals

Agrochemicals

Human Metabolites

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SubStructure

Threshold (%) >= 70


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

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

Target Conservation


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

Cross References

Resources	Reference
CAS NUMBER	199798-84-0
ChEMBL	CHEMBL3545094
FDA SRS	2WDS5F2V6Q
PubChem	11396600
SureChEMBL	SCHEMBL17637812

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

ELOCALCITOL

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References