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

General Information of Drug (ID: DR2999)
Drug Name
Lexacalcitol
Synonyms KH-106; KH-1060; MC-1357; Vitamin D3 agonist, Leo
Indication Solid tumour/cancer [ICD11: 2A00-2F9Z] Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 460.7 Topological Polar Surface Area 69.9
Heavy Atom Count 33 Rotatable Bond Count 9
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
5288670
CAS Number
131875-08-6
TTD Drug ID
D0RF9T
Formula
C29H48O4
Canonical SMILES
CCC(CC)(CCCO[C@H](C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI
InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1
InChIKey
KLZOTDOJMRMLDX-YBBVPDDNSA-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
KH1060-Met13 DM018150 N. A. Unclear - Unclear 1 [5]
KH1060-Met16 DM018147 N. A. Unclear - Unclear 1 [5]
KH1060-Met20 DM018149 N. A. Unclear - Unclear 1 [5]
KH1060-Met9 DM018140 N. A. Unclear - Unclear 1 [5]
Lexacalcitol Metabolite M1 DM018144 N. A. Unclear - Unclear 1 [5]
KH1060-Met4 DM018148 N. A. Unclear - Unclear 2 [5]
KH1060-Met6 DM018141 N. A. Unclear - Unclear 2 [5]
KH1060-Met8 DM018145 N. A. Unclear - Unclear 2 [5]
KH1060-Met15 DM018143 N. A. Unclear - Unclear 3 [5]
KH1060-Met5 DM018146 N. A. Unclear - Unclear 3 [5]
KH1060-Met7 DM018142 N. A. Unclear - Unclear 3 [5]
⏷ Show the Full List of 11  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010064 Lexacalcitol KH1060-Met9 Unclear - Unclear Unclear [5]
MR010068 Lexacalcitol Lexacalcitol Metabolite M1 Unclear - Unclear Unclear [5]
MR010071 Lexacalcitol KH1060-Met16 Unclear - Unclear Unclear [5]
MR010073 Lexacalcitol KH1060-Met20 Unclear - Unclear Unclear [5]
MR010074 Lexacalcitol KH1060-Met13 Unclear - Unclear Unclear [5]
MR010072 KH1060-Met16 KH1060-Met4 Unclear - Unclear Unclear [5]
MR010065 KH1060-Met9 KH1060-Met6 Unclear - Unclear Unclear [5]
MR010069 Lexacalcitol Metabolite M1 KH1060-Met8 Unclear - Unclear Unclear [5]
MR010066 KH1060-Met6 KH1060-Met7 Unclear - Unclear Unclear [5]
MR010067 KH1060-Met6 KH1060-Met15 Unclear - Unclear Unclear [5]
MR010070 KH1060-Met8 KH1060-Met5 Unclear - Unclear Unclear [5]
⏷ Show the Full List of 11 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] , [3]
Cytochrome P450 3A7 (CYP3A7) DME0015 Homo sapiens
CP3A7_HUMAN
1.14.14.1
[4]
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[2] , [3]
UDP-glucuronosyltransferase 1A3 (UGT1A3) DME0041 Homo sapiens
UD13_HUMAN
2.4.1.17
[2] , [3]
UDP-glucuronosyltransferase 1A8 (UGT1A8) DME0064 Homo sapiens
UD18_HUMAN
2.4.1.17
[2] , [3]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2775).
2 Metabolism of 1,8-cineole by human cytochrome P450 enzymes: identification of a new hydroxylated metabolite. Biochim Biophys Acta. 2005 Apr 15;1722(3):304-11. doi: 10.1016/j.bbagen.2004.12.019.
3 Performance comparison between multienzymes loaded single and dual electrodes for the simultaneous electrochemical detection of adenosine and metabolites in cancerous cells. Biosens Bioelectron. 2018 Jun 30;109:263-271. doi: 10.1016/j.bios.2018.03.031.
4 Identification of Selective CYP3A7 and CYP3A4 Substrates and Inhibitors Using a High-Throughput Screening Platform. Front Pharmacol. 2022 Jul 1;13:899536. doi: 10.3389/fphar.2022.899536.
5 The vitamin D analog, KH1060, is rapidly degraded both in vivo and in vitro via several pathways: principal metabolites generated retain significant biological activity

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