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

General Information of Drug (ID: DR3168)
Drug Name
GS-9219
Synonyms PMEG prodrug (cancer), Gilead
Indication Solid tumour/cancer [ICD11: 2A00-2F9Z] Phase 1/2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 526.5 Topological Polar Surface Area 185
Heavy Atom Count 36 Rotatable Bond Count 17
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 13
Cross-matching ID
PubChem CID
16047979
CAS Number
859209-74-8
TTD Drug ID
D00LHF
Formula
C21H35N8O6P
Canonical SMILES
CCOC(=O)[C@H](C)NP(=O)(COCCN1C=NC2=C(N=C(N=C21)N)NC3CC3)N[C@@H](C)C(=O)OCC
InChI
InChI=1S/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26)/t13-,14-/m0/s1
InChIKey
ANSPEDQTHURSFQ-KBPBESRZSA-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
CPr-PMEDAP DM015310
476082
Unclear - Cathepsin A 1 [2]
PMEG DM016616
135409438
Unclear - Unclear 2 [2]
PMEGp DM016147
53320320
Unclear - Unclear 3 [2]
PMEGpp DM016635
135485600
Unclear - Unclear 4 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012285 GS-9219 CPr-PMEDAP Unclear - Cathepsin A CTSA [2]
MR012286 GS-9219 PMEG Unclear - Unclear Unclear [2]
MR012287 GS-9219 PMEGp Unclear - Unclear Unclear [2]
MR012288 GS-9219 PMEGpp Unclear - Unclear Unclear [2]
References
1 ClinicalTrials.gov (NCT00499239) A Trial of GS-9219 in Chronic Lymphocytic Leukemia (CLL), Non-Hodgkin's Lymphoma (NHL) or Multiple Myeloma (MM). U.S. National Institutes of Health.
2 Tanovea? for the treatment of lymphoma in dogs

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