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

General Information of Drug (ID: DR2937)
Drug Name
R7128
Prodrug Info R7128 is the prodrug of PSI-6130
Synonyms R-4048; R-7128; RG-7128; RO-5024048
Indication Hepatitis C virus infection [ICD11: 1E50-1E51] Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 399.4 Topological Polar Surface Area 121
Heavy Atom Count 28 Rotatable Bond Count 8
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
16122663
CAS Number
940908-79-2
TTD Drug ID
D06QOF
Formula
C18H26FN3O6
Canonical SMILES
CC(C)C(=O)OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=NC2=O)N)(C)F)OC(=O)C(C)C
InChI
InChI=1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)/t11-,13-,16-,18-/m1/s1
InChIKey
MLESJYFEMSJZLZ-MAAOGQSESA-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
PSI-6130 DM016743
153525156
Unclear - Unclear 1 [3]
PSI-6130-MP DM015507
6481236
Unclear - Unclear 2 [2]
PSI-6130-MP DM015507
6481236
Unclear - Unclear 3 [2]
RO2433-MP DM017842 N. A. Unclear - Unclear 3 [2]
GS-331007 DM015746
11311503
Unclear - Unclear 4 [2]
PSI-6130-TP DM016028
23725129
Unclear - Unclear 4 [2]
RO2433-DP DM017843 N. A. Unclear - Unclear 4 [2]
GS-461203 DM006358
23725128
Unclear - Unclear 5 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009407 R7128 PSI-6130 Unclear - Unclear ES [3]
MR009408 PSI-6130 PSI-6130-MP Unclear - Unclear DCK [2]
MR009409 PSI-6130-MP RO2433-MP Unclear - Unclear DCTD [2]
MR009412 PSI-6130-MP PSI-6130-DP Unclear - Unclear CMPK1 [2]
MR009413 PSI-6130-DP PSI-6130-TP Unclear - Unclear NME4 [2]
MR009410 RO2433-MP RO2433-DP Unclear - Unclear CMPK1 [2]
MR009414 RO2433-MP RO2433 Unclear - Unclear Unclear [2]
MR009411 RO2433-DP RO2433-TP Unclear - Unclear Unclear [2]
⏷ 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
Deoxycytidine kinase (DCK) DME0443 Homo sapiens
DCK_HUMAN
2.7.1.74
[2]
Nucleoside diphosphate kinase (NME4) DMEN006 Homo sapiens
NDKM_HUMAN
2.7.4.10
[2]
Uridine/cytidine monophosphate kinase (UMPK) DME0456 Homo sapiens
KCY_HUMAN
2.7.4.14
[2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800025214)
2 Characterization of the metabolic activation of hepatitis C virus nucleoside inhibitor beta-D-2'-Deoxy-2'-fluoro-2'-C-methylcytidine (PSI-6130) and identification of a novel active 5'-triphosphate species
3 Selected replicon variants with low-level in vitro resistance to the hepatitis C virus NS5B polymerase inhibitor PSI-6130 lack cross-resistance with R1479

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.