Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0562)
Drug Name
ED-71
Synonyms
Edirol; Eldecalcitol; (5Z,7E)-(1R,2R,3R)-2-(3-hydroxypropoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol; 104121-92-8; 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)cholecalciferol; 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3; 2-(3-Hydroxypropoxy)-1,25-dihydroxyvitamin D3; ED 71; ED-71; I2JP8UE90H; UNII-I2JP8UE90H
Indication Osteoporosis [ICD11: FB83] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 490.7 Topological Polar Surface Area 90.2
Heavy Atom Count 35 Rotatable Bond Count 10
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
6918141
ChEBI ID
CHEBI:73927
CAS Number
104121-92-8
Formula
C30H50O5
Canonical SMILES
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C
InChI
1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1
InChIKey
FZEXGDDBXLBRTD-AYIMTCTASA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
1a,2beta,25(OH)3D3 DM003176 N. A. Unclear 1 [2]
23(OH)-ED-71 DM003183 N. A. Unclear 1 [2]
24(OH)-ED-71 DM003184 N. A. Unclear 1 [2]
1a,2beta,23,25(OH)4D3 DM003180 N. A. Unclear 2 [2]
1a,2beta,24,25(OH)4D3 DM003177 N. A. Unclear 2 [2]
25,26,27-trinor-24-ene-1a,2beta(OH)2D3 DM003182 N. A. Unclear 2 [2]
1a,2beta,23,25,26(OH)5D3 DM003181 N. A. Unclear 3 [2]
24-oxo-1a,2beta,25(OH)3D3 DM003178 N. A. Unclear 3 [2]
24-oxo-1a,2beta,23,25(OH)4D3 DM003179 N. A. Unclear 4 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003616 ED-71 1a,2beta,25(OH)3D3 Unclear CYP3A4 [2]
MR003623 ED-71 23(OH)-ED-71 Unclear CYP24A1 [2]
MR003624 ED-71 24(OH)-ED-71 Unclear CYP24A1 [2]
MR003617 1a,2beta,25(OH)3D3 1a,2beta,24,25(OH)4D3 Unclear CYP24A1 [2]
MR003620 1a,2beta,25(OH)3D3 1a,2beta,23,25(OH)4D3 Unclear CYP24A1 [2]
MR003622 1a,2beta,25(OH)3D3 25,26,27-trinor-24-ene-1a,2beta(OH)2D3 Unclear Unclear [2]
MR003621 1a,2beta,23,25(OH)4D3 1a,2beta,23,25,26(OH)5D3 Unclear Unclear [2]
MR003618 1a,2beta,24,25(OH)4D3 24-oxo-1a,2beta,25(OH)3D3 Unclear Unclear [2]
MR003619 24-oxo-1a,2beta,25(OH)3D3 24-oxo-1a,2beta,23,25(OH)4D3 Unclear Unclear [2]
⏷ Show the Full List of 9 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Methylsterol monooxygenase 1 (MSMO1) DME0425 Homo sapiens
MSMO1_HUMAN
1.14.13.72
[2]
Vitamin D(3) 24-hydroxylase (CYP24A1) DME0038 Homo sapiens
CP24A_HUMAN
1.14.15.16
[2]
References
1 ClinicalTrials.gov (NCT00144456) A New Active Vitamin D, ED-71 for Osteoporosis.
2 Human hepatic metabolism of the anti-osteoporosis drug eldecalcitol involves sterol C4-methyl oxidase. Pharmacol Res Perspect. 2015 Mar;3(2):e00120.

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