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

General Information of Drug (ID: DR1804)
Drug Name
ITX-5061
Synonyms ITX 5061; ITX-5061; ITX5061; J4RA8K2Q2A; 1252679-52-9; CHEMBL3402567; CS-0016951; HY-19900; UNII-J4RA8K2Q2A
Indication Human immunodeficiency virus infection [ICD11: 1C60] Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 620.2 Topological Polar Surface Area 132
Heavy Atom Count 42 Rotatable Bond Count 11
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
56843466
PubChem SID
135267613 ; 198948416
CAS Number
1252679-52-9
TTD Drug ID
D0TX5P
Formula
C30H38ClN3O7S
Canonical SMILES
CC(C)(C)C1=CC(=C(C(=C1)NS(=O)(=O)C)OC)NC(=O)C(=O)C2=CC=C(C3=CC=CC=C32)OCCN4CCOCC4.Cl
InChI
1S/C30H37N3O7S.ClH/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33;/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35);1H
InChIKey
ICIJBYYMEBOTQP-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
ITX-5061 M1 PDM007508
49862007
Reduction - Reduction of carbonyl 1 Human
ITX-5061 M2 PDM007509 N. A. Conjugation - N-Glucuronidation of sulfonamide 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT01165359) Evaluating the Safety of ITX 5061 in Treatment-Naive Hepatitis C (HCV)-Infected Adults.
2 ITX 5061 quantitation in human plasma with reverse phase liquid chromatography and mass spectrometry detection. Antivir Ther. 2013;18(3):329-36.

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