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

General Information of Drug (ID: DR3301)
Drug Name
ABT-450
Synonyms .
Indication Hepatitis C virus infection [ICD11: 1E50-1E51] Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 765.9 Topological Polar Surface Area 198
Heavy Atom Count 55 Rotatable Bond Count 7
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
45110509
CAS Number
1216941-48-8
TTD Drug ID
D07OHT
Formula
C40H43N7O7S
Canonical SMILES
CC1=CN=C(C=N1)C(=O)N[C@H]2CCCCC/C=C\\[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8
InChI
InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1
InChIKey
UAUIUKWPKRJZJV-QPLHLKROSA-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-450 Metabolite M13 DM018398 N. A. Hydrolysis - Hydrolysis 1 [4]
ABT-450 Metabolite M14 DM018400 N. A. Multi-steps Reaction - Oxidation; hydrolysis 1 [4]
ABT-450 Metabolite M16 DM018399 N. A. Multi-steps Reaction - Oxidation; hydrolysis 1 [4]
ABT-450 Metabolite M2 DM018396 N. A. Oxidation - Oxidation 1 [4]
ABT-450 Metabolite M22 DM018401 N. A. Multi-steps Reaction - Oxidation; hydrolysis 1 [4]
ABT-450 Metabolite M24 DM018397 N. A. Multi-steps Reaction - Oxidation& conjugation 1 [4]
ABT-450 Metabolite M25 DM018395 N. A. Hydrolysis - Hydrolysis 1 [4]
ABT-450 Metabolite M29 DM018393 N. A. Hydrolysis - Hydrolysis 1 [4]
ABT-450 Metabolite M6 DM018391 N. A. Oxidation - Oxidation 1 [4]
ABT-450 Metabolite M26 DM018394 N. A. Hydrolysis - Hydrolysis 2 [4]
ABT-450 Metabolite M3 DM018392 N. A. Oxidation - Oxidation 2 [4]
⏷ Show the Full List of 11  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010400 ABT-450 ABT-450 Metabolite M6 Oxidation - Oxidation CYP3A4 [4]
MR010402 ABT-450 ABT-450 Metabolite M29 Hydrolysis - Hydrolysis Unclear [4]
MR010404 ABT-450 ABT-450 Metabolite M25 Hydrolysis - Hydrolysis Unclear [4]
MR010406 ABT-450 ABT-450 Metabolite M2 Oxidation - Oxidation CYP3A4 [4]
MR010407 ABT-450 ABT-450 Metabolite M24 Multi-steps Reaction - Oxidation& conjugation CYP3A4 [4]
MR010408 ABT-450 ABT-450 Metabolite M13 Hydrolysis - Hydrolysis Unclear [4]
MR010409 ABT-450 ABT-450 Metabolite M16 Multi-steps Reaction - Oxidation; hydrolysis Unclear [4]
MR010410 ABT-450 ABT-450 Metabolite M14 Multi-steps Reaction - Oxidation; hydrolysis Unclear [4]
MR010411 ABT-450 ABT-450 Metabolite M22 Multi-steps Reaction - Oxidation; hydrolysis Unclear [4]
MR010405 ABT-450 Metabolite M25 ABT-450 Metabolite M26 Hydrolysis - Hydrolysis Unclear [4]
MR010403 ABT-450 Metabolite M29 ABT-450 Metabolite M26 Hydrolysis - Hydrolysis Unclear [4]
MR010401 ABT-450 Metabolite M6 ABT-450 Metabolite M3 Oxidation - Oxidation CYP3A4 [4]
⏷ 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 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2] , [3]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2] , [3]
References
1 Clinical pipeline report, company report or official report of Abbott Laboratories (2011)
2 Minor contribution of CYP3A5 to the metabolism of hepatitis C protease inhibitor paritaprevir in vitro
3 Main protease inhibitors and drug surface hotspots for the treatment of COVID-19: A drug repurposing and molecular docking approach
4 Metabolism and Disposition of the Hepatitis C Protease Inhibitor Paritaprevir in Humans

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