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

General Information of Drug (ID: DR3487)
Drug Name
Bevacizumab + Trastuzumab
Synonyms
Lithocholic acid; LITHOCHOLIC ACID; 434-13-9; Lithocolic acid; Lithocholate; 3alpha-Hydroxy-5beta-cholanic acid; 3alpha-Hydroxy-5beta-cholan-24-oic acid; 3-Hydroxycholan-24-oic acid; 3alpha-Hydroxycholanic acid; 3-alpha-Hydroxycholanic acid; 5beta-Cholanic acid-3alpha-ol; NCI-C03861; 3alpha-Hydroxy-5beta-cholanoic acid; (3alpha,5beta)-3-hydroxycholan-24-oic acid; 3-alpha-Hydroxy-5-beta-cholanic acid; CCRIS 363; UNII-5QU0I8393U; 3alpha-Hydroxy-5beta-cholanate; 5-beta-Cholanic acid, 3-alpha-hydroxy-; Cholan-24-oic acid, 3-hydroxy-,
Indication Breast cancer [ICD11: 2C60-2C6Y] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 376.6 Topological Polar Surface Area 57.5
Heavy Atom Count 27 Rotatable Bond Count 4
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
9903
CAS Number
434-13-9
TTD Drug ID
D04SLF
Formula
C24H40O3
Canonical SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey
SMEROWZSTRWXGI-HVATVPOCSA-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
3-Keto-lithocholic acid(3KLA) DM015322
543448
Unclear - Unclear 1 [3]
D-Glucuronic acid DM004166
94715
Unclear - Unclear 1 [2]
Tauro-LCA (TLCA) DM015282
439763
Unclear - Unclear 1 [2]
Isolithocholic acid DM015230
164853
Unclear - Unclear 2 [3]
Bevacizumab + Trastuzumab Metabolite M1 DM017589 N. A. Oxidation - Dehydroxylation 3 [3]
Bevacizumab + Trastuzumab Metabolite M2 DM016151
53462741
Oxidation - Dehydroxylation 3 [3]
5 beta-Cholanic acid DM015279
427984
Unclear - Unclear 4 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009057 Bevacizumab + Trastuzumab 3-Keto-lithocholic acid(3KLA) Unclear - Unclear Unclear [3]
MR009063 Bevacizumab + Trastuzumab Glyco-LCA (GLCA) Unclear - Unclear Unclear [2]
MR009064 Bevacizumab + Trastuzumab Tauro-LCA (TLCA) Unclear - Unclear SULT2A1 [2]
MR009058 3-Keto-lithocholic acid(3KLA) Isolithocholic acid Unclear - Unclear Unclear [3]
MR009059 Isolithocholic acid Bevacizumab + Trastuzumab Metabolite M1 Oxidation - Dehydroxylation Unclear [3]
MR009061 Isolithocholic acid Bevacizumab + Trastuzumab Metabolite M2 Oxidation - Dehydroxylation Unclear [3]
MR009060 Bevacizumab + Trastuzumab Metabolite M1 5 beta-Cholanic acid Unclear - Unclear Unclear [3]
MR009062 Bevacizumab + Trastuzumab Metabolite M2 5 beta-Cholanic acid Unclear - Unclear Unclear [3]
⏷ Show the Full List of 8 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Sulfotransferase 2A1 (SULT2A1) DME0074 Homo sapiens
ST2A1_HUMAN
2.8.2.14
[2]
References
1 AVEREL: a randomized phase III Trial evaluating bevacizumab in combination with docetaxel and trastuzumab as first-line therapy for HER2-positive locally recurrent/metastatic breast cancer. J Clin Oncol. 2013 May 10;31(14):1719-25.
2 Inhibition of Human Sulfotransferase 2A1-Catalyzed Sulfonation of Lithocholic Acid, Glycolithocholic Acid, and Taurolithocholic Acid by Selective Estrogen Receptor Modulators and Various Analogs and Metabolites
3 The metabolism of lithocholic acid and lithocholic acid-3-alpha-sulfate by human fecal bacteria

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