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

General Information of Drug (ID: DR5674)
Drug Name
Selpercatinib
Synonyms MFOVQWYFURMVKU-IWAAJCSBSA-N; 2222755-14-6; LOXO292; ARRY-192; LOXO 292; EX-A2636
Indication Lung cancer [ICD11: 2C25] Approved [1]
Thyroid cancer [ICD11: ICD11: 2D10] Approved [2]
Colon cancer [ICD11: ICD11: 2B90] Phase 1/2 [3]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 542.6 Topological Polar Surface Area 102
Heavy Atom Count 40 Rotatable Bond Count 8
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
134823904
TTD Drug ID
D01KOA
Formula
C29H34N8O3
Canonical SMILES
CC1=C2C(=CC(=CN2N=C1)OC[C@@H]3CNCCO3)C4=CN=C(C=N4)N5CC6CC(C5)N6CC7=CN=C(C=C7)OC
InChI
InChI=1S/C29H34N8O3/c1-19-9-34-37-17-23(40-18-24-11-30-5-6-39-24)8-25(29(19)37)26-12-32-27(13-31-26)35-15-21-7-22(16-35)36(21)14-20-3-4-28(38-2)33-10-20/h3-4,8-10,12-13,17,21-22,24,30H,5-7,11,14-16,18H2,1-2H3/t21?,22?,24-/m0/s1
InChIKey
MFOVQWYFURMVKU-IWAAJCSBSA-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
Unclear DM009999 N. A. Unclear 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005635 Selpercatinib Unclear Unclear CYP3A4 [4]
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
[4]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[5] , [4] , [6]
References
1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
2 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
3 ClinicalTrials.gov (NCT03157128) A Study of LOXO-292 in Participants With Advanced Solid Tumors, RET Fusion-Positive Solid Tumors, and Medullary Thyroid Cancer (LIBRETTO-001). U.S. National Institutes of Health.
4 P-Glycoprotein (ABCB1/MDR1) and BCRP (ABCG2) Limit Brain Accumulation and Cytochrome P450-3A (CYP3A) Restricts Oral Exposure of the RET Inhibitor Selpercatinib (RETEVMO)
5 An overview of the role of selpercatinib and pralsetinib in RET-fusion-positive non-small cell lung cancer (NSCLC)
6 Overview of Drug-Drug Interactions Between Ritonavir-Boosted Nirmatrelvir (Paxlovid) and Targeted Therapy and Supportive Care for Lung Cancer

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