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

General Information of Drug (ID: DR3215)
Drug Name
INX-189
Synonyms INX-08032; INX-08189; INX-108; Nucleoside polymerase inhibitors (HCV infection), Cardiff University/Rega Institute; Nucleoside polymerase inhibitors (oral, HCV infection), Inhibitex
Indication Hepatitis C virus infection [ICD11: 1E50-1E51] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 658.6 Topological Polar Surface Area 202
Heavy Atom Count 46 Rotatable Bond Count 13
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 14
Cross-matching ID
PubChem CID
46700744
CAS Number
1234490-83-5
TTD Drug ID
D08TQP
Formula
C30H39N6O9P
Canonical SMILES
C[C@@H](C(=O)OCC(C)(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=NC3=C2N=C(N=C3OC)N)(C)O)O)OC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C30H39N6O9P/c1-17(26(38)42-15-29(2,3)4)35-46(40,45-20-13-9-11-18-10-7-8-12-19(18)20)43-14-21-23(37)30(5,39)27(44-21)36-16-32-22-24(36)33-28(31)34-25(22)41-6/h7-13,16-17,21,23,27,37,39H,14-15H2,1-6H3,(H,35,40)(H2,31,33,34)/t17-,21+,23+,27+,30+,46?/m0/s1
InChIKey
YFXGICNMLCGLHJ-RSKRLRQZSA-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
1-Naphthol DM003016
7005
Unclear - Unclear 1 [2]
INX-09054 DM016556
122214398
Unclear - Unclear 1 [2]
INX-09056 DM015127
114851
Unclear - Unclear 2 [2]
INX-09077 DM019242 N. A. Unclear - Unclear 2 [2]
INX-09122 DM019238 N. A. Unclear - Unclear 2 [2]
INX-09175 DM019239 N. A. Unclear - Unclear 3 [2]
INX-08144 DM016239
66778977
Unclear - Unclear 4 [2]
INX-100105 DM019240 N. A. Unclear - Unclear 4 [2]
INX-08032 DM016668
136425540
Unclear - Unclear 5 [2]
INX-09114 DM019241 N. A. Unclear - Unclear 5 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011740 INX-189 INX-09054 Unclear - Unclear CTSA ... [2]
MR011747 INX-189 1-Naphthol Unclear - Unclear Unclear [2]
MR011748 1-Naphthol INX-09056 Unclear - Unclear UGT [2]
MR011749 1-Naphthol INX-09077 Unclear - Unclear SULT [2]
MR011741 INX-09054 INX-09122 Unclear - Unclear Hint1 [2]
MR011742 INX-09122 INX-09175 Unclear - Unclear AMPD ... [2]
MR011743 INX-09175 INX-100105 Unclear - Unclear Unclear [2]
MR011744 INX-09175 INX-08144 Unclear - Unclear Unclear [2]
MR011746 INX-08144 INX-08032 Unclear - Unclear ADA [2]
MR011745 INX-100105 INX-09114 Unclear - Unclear Unclear [2]
⏷ Show the Full List of 10 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Adenosine aminohydrolase (ADA) DME0060 Homo sapiens
ADA_HUMAN
3.5.4.4
[2]
adenosine deaminase-like protein 1 (ADAL1) DMEN818 Homo sapiens Not Available Not Available [2]
adenosine monophosphate deaminase (AMPD) DMEN817 Homo sapiens Not Available Not Available [2]
Carboxylesterase 1 (CES1) DME0054 Homo sapiens
EST1_HUMAN
3.1.1.1
[2]
Catechol 1,2-dioxygenase (catA) DMEN385 . Not Available Not Available [2]
Sulfotransferase (SULT) DMEN061 . Not Available Not Available [2]
UDP-glucuronyltransferase (UGT) DMEN064 . Not Available Not Available [2]
⏷ Show the Full List of 7  DME(s)
References
1 ClinicalTrials.gov (NCT01425970) Chronically-infected HCV Genotype 2 and 3 Treatment-naive Subjects: Part A: Safety and Efficacy of INX-08189 With Peg IFN Alfa-2a and Ribavirin. Part B: INX-08189 in Interferon Free Treatment With Daclatasvir and/or Ribavirin. U.S. National Institutes of Health.
2 In Vitro Metabolite Formation in Human Hepatocytes and Cardiomyocytes and Metabolism and Tissue Distribution in Monkeys of the 2'-C-Methylguanosine Prodrug BMS-986094 : Potential Role in Clinical Cardiovascular Toxicity

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