INECALCITOL

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Search structure


Synonyms	Inecalcitol TX-522 Tx-522
Status
Molecule Category	Free-form
UNII	05FZV98342

Structure


InChI Key	HHGRMHMXKPQNGF-WNSNRMDMSA-N
Smiles	C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C
InChI	InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H40O3
Molecular Weight	400.6
AlogP	4.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	60.69
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	29.0

Pharmacology

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

Target Conservation


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

Cross References

Resources	Reference
ChEMBL	CHEMBL2105107
DrugBank	DB04796
FDA SRS	05FZV98342
Guide to Pharmacology	7747
PubChem	6915835
SureChEMBL	SCHEMBL754593
ZINC	ZINC000012504514

CONTENTS

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025