EcoDrugPlus


Synonyms	1.alpha.,24-dihydroxyvitamin d3 Bonalfa Curatoderm Tacalcitol
Status
Molecule Category	Free-form
ATC	D05AX04
UNII	C2W72OJ5ZU


InChI Key	BJYLYJCXYAMOFT-RSFVBTMBSA-N
Smiles	C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChI	InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1

Property Name	Value
Molecular Formula	C27H44O3
Molecular Weight	416.65
AlogP	5.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	60.69
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	30.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 1	7.05	-	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	7.05	57	-	-	-

Resources	Reference
ChEBI	32176
ChEMBL	CHEMBL2105611
DrugBank	DB13689
DrugCentral	4727
FDA SRS	C2W72OJ5ZU
Guide to Pharmacology	2780
PubChem	5283734
SureChEMBL	SCHEMBL3945
ZINC	ZINC000004474668

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...

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

Last update: Monday, 3 November 2025

TACALCITOL

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Cross References