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

General Information of Drug (ID: DR1140)
Drug Name
RWJ-241947
Synonyms
Isaglitazone; MCC 555; MCC-555; MCC555; Netoglitazone; Netoglitazone (USAN/INN); Netoglitazone [USAN:INN]; PGX-510; PKWDZWYVIHVNKS-UHFFFAOYSA-N; RWJ-241947; SCHEMBL142658; SYN5111; 161600-01-7; 5-((6-((2-Fluorobenzyl)oxy)naphthalen-2-yl)methyl)thiazolidine-2,4-dione; 5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione; 5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione; AC1L4BXM; AOB1631; API0009623; C21H16FNO3S; CHEMBL93747; DB09199; DTXSID5043712; GTPL2707; MLS006010812
Indication Fatty liver disease [ICD11: DB92] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 381.4 Topological Polar Surface Area 80.7
Heavy Atom Count 27 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
204109
PubChem SID
10266079 ; 12014903 ; 14804654 ; 30409351 ; 47206874 ; 53789988 ; 56314529 ; 57399414 ; 78102491 ; 103302827 ; 104438295 ; 126455542 ; 127315825 ; 127315826 ; 127315827 ; 127315828 ; 127315829 ; 127334948 ; 127334949 ; 127334950 ; 127334951 ; 127334952 ; 134224278 ; 134339349 ; 134339958 ; 135178649 ; 135650709 ; 137063230 ; 140097400 ; 143170090 ; 162222887 ; 176225523 ; 179150029 ; 215780839 ; 223704978 ; 223908693 ; 226509499 ; 252450244 ; 252543600
CAS Number
161599-99-1
TTD Drug ID
D02TGD
Formula
C21H16FNO3S
Canonical SMILES
C1=CC=C(C(=C1)COC2=CC3=C(C=C2)C=C(C=C3)CC4C(=O)NC(=O)S4)F
InChI
1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)
InChIKey
PKWDZWYVIHVNKS-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
RWJ-241947 M1 PDM007874
67970
Oxidation - O-Dealkylation AndFromCyProduct 1 Human
RWJ-241947 M10 PDM007883 N. A. Oxidation - Hydroxylation of benzene on carbon para to electron donating group 1 Human
RWJ-241947 M11 PDM007884 N. A. Oxidation - Aromatic hydroxylation of fused benzene ring 1 Human
RWJ-241947 M12 PDM007885 N. A. Oxidation - Aromatic hydroxylation of fused benzene ring 1 Human
RWJ-241947 M13 PDM007886 N. A. Oxidation - Aromatic hydroxylation of fused benzene ring 1 Human
RWJ-241947 M14 PDM007887 N. A. Oxidation - Hydroxylation of aromatic carbon ortho to halide group 1 Human
RWJ-241947 M15 PDM007888 N. A. Oxidation - S-Oxidation of thiocarbamate 1 Human
RWJ-241947 M16 PDM007889 N. A. Other reaction - 2,4-Thiazolidinedione ring opening 1 Human
RWJ-241947 M17 PDM007890 N. A. Other reaction - 2,4-Thiazolidinedione ring opening 1 Human
RWJ-241947 M2 PDM007875
9965339
Oxidation - O-Dealkylation AndFromCyProduct 1 Human
RWJ-241947 M4 PDM007877 N. A. Oxidation - Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring 1 Human
RWJ-241947 M5 PDM007878 N. A. Oxidation - Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring 1 Human
RWJ-241947 M6 PDM007879 N. A. Oxidation - Aromatic hydroxylation of fused benzene ring 1 Human
RWJ-241947 M7 PDM007880 N. A. Oxidation - Aromatic hydroxylation of fused benzene ring 1 Human
RWJ-241947 M8 PDM007881 N. A. Oxidation - Hydroxylation of benzene on carbon ortho to electron donating group 1 Human
RWJ-241947 M9 PDM007882 N. A. Oxidation - Hydroxylation of aromatic carbon para to halide group 1 Human
RWJ-241947 M3 PDM007876 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
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]
References
1 Emerging drugs for non-alcoholic fatty liver disease. Expert Opin Emerg Drugs. 2008 Mar;13(1):145-58.
2 Effects of gemfibrozil, itraconazole, and their combination on the pharmacokinetics of pioglitazone. Clin Pharmacol Ther. 2005 May;77(5):404-14.

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