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

General Information of Drug (ID: DR0422)
Drug Name
ABT-333
Synonyms
Dasabuvir; Dasabuvir [INN]; Dasabuvir [USAN:INN]; dasabuvir-abt-333; 1132935-63-7; ABT 333; ABT-333; ABT333; AK145466; C26H27N3O5S; CHEBI:85182; DE54EQW8T1; N-(6-(3-(tert-butyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide; N-(6-(3-tert-Butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide; N-{6-[3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide; UNII-DE54EQW8T1
Indication Viral hepatitis [ICD11: 1E51] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 493.6 Topological Polar Surface Area 113
Heavy Atom Count 35 Rotatable Bond Count 6
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
56640146
ChEBI ID
CHEBI:85182
CAS Number
1132935-63-7
TTD Drug ID
D04KJT
Formula
C26H27N3O5S
Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)NS(=O)(=O)C)N4C=CC(=O)NC4=O
InChI
1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)
InChIKey
NBRBXGKOEOGLOI-UHFFFAOYSA-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
ABT-333 Metabolite M1 DM016050
25234043
Oxidation - Oxidation 1 [2] , [3]
ABT-333 Metabolite M11 DM016828
156596556
Oxidation - Oxidation 2 [2]
ABT-333 Metabolite M2 DM016800
155929102
Conjugation - Conjugation 2 [2]
ABT-333 Metabolite M3 DM018093 N. A. Unclear - Unclear 2 [2]
ABT-333 Metabolite M4 DM018089 N. A. Oxidation - Oxidation 2 [2]
ABT-333 Metabolite M9 DM018094 N. A. Reduction - Reduction 2 [2]
ABT-333 Metabolite M10 DM018095 N. A. Reduction - Reduction 3 [2]
ABT-333 Metabolite M10 DM018095 N. A. Unclear - Unclear 3 [2]
ABT-333 Metabolite M5 DM016051
25234279
Oxidation - Oxidation 3 [2]
ABT-333 Metabolite M6 DM018090 N. A. Conjugation - Conjugation 4 [2]
ABT-333 Metabolite M8 DM018092 N. A. Reduction - Reduction 4 [2]
ABT-333 Metabolite M7 DM018091 N. A. Reduction - Reduction 5 [2]
⏷ Show the Full List of 12  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013099 ABT-333 ABT-333 Metabolite M1 Oxidation - Oxidation . [2], [3]
MR013100 ABT-333 Metabolite M1 ABT-333 Metabolite M4 Oxidation - Oxidation . [2]
MR013105 ABT-333 Metabolite M1 ABT-333 Metabolite M3 Unclear - Unclear . [2]
MR013106 ABT-333 Metabolite M1 ABT-333 Metabolite M9 Reduction - Reduction . [2]
MR013108 ABT-333 Metabolite M1 ABT-333 Metabolite M2 Conjugation - Conjugation . [2]
MR013110 ABT-333 Metabolite M1 ABT-333 Metabolite M11 Oxidation - Oxidation . [2]
MR013109 ABT-333 Metabolite M2 ABT-333 Metabolite M10 Reduction - Reduction . [2]
MR013101 ABT-333 Metabolite M4 ABT-333 Metabolite M5 Oxidation - Oxidation . [2]
MR013107 ABT-333 Metabolite M9 ABT-333 Metabolite M10 Unclear - Unclear . [2]
MR013102 ABT-333 Metabolite M5 ABT-333 Metabolite M6 Conjugation - Conjugation . [2]
MR013104 ABT-333 Metabolite M5 ABT-333 Metabolite M8 Reduction - Reduction . [2]
MR013103 ABT-333 Metabolite M6 ABT-333 Metabolite M7 Reduction - Reduction . [2]
⏷ Show the Full List of 12 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[2]
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]
References
1 ClinicalTrials.gov (NCT02582632) A Study to Evaluate Ombitasvir/Paritaprevir/Ritonavir and Dasabuvir in Treatment-Naïve Hepatitis C Virus Genotype 1b-Infected Adults.
2 Metabolism and disposition of hepatitis C polymerase inhibitor dasabuvir in humans. Drug Metab Dispos. 2016 Aug;44(8):1139-47.
3 Clinical Pharmacokinetics of Dasabuvir

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