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

General Information of Drug (ID: DR1543)
Drug Name
Telaprevir
Synonyms
Telaprevir; Telaprevir (VX-950); Telavic; VRT-111950; VX 950; VX-950; VX-950(Telaprevir); Incivek; Incivo; LY-570310; MP-424; S-Telaprevir; (1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-6-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)-octahydrocyclopenta[c]pyrrole-1-carboxamide; 402957-28-2; 655M5O3W0U; CHEBI:68595; CHEMBL231813; UNII-655M5O3W0U
Indication Viral hepatitis [ICD11: 1E51] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 679.8 Topological Polar Surface Area 180
Heavy Atom Count 49 Rotatable Bond Count 14
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
3010818
PubChem SID
3723201 ; 10039409 ; 14839657 ; 16347884 ; 36059235 ; 49684228 ; 80491883 ; 96025695 ; 99455178 ; 103533130 ; 109693015 ; 111630651 ; 123105171 ; 126578521 ; 126666050 ; 126727848 ; 134223970 ; 134340525 ; 134340605 ; 135692887 ; 136920427 ; 137188810 ; 137273793 ; 141479428 ; 143498830 ; 152234951 ; 152258142 ; 152344432 ; 160645797 ; 160646981 ; 162011420 ; 162197409 ; 163884617 ; 164193943 ; 164765234 ; 175266405 ; 175426470 ; 175427024 ; 176250091 ; 184812119 ; 198992420 ; 223366200 ; 223385689 ; 223669631 ; 224452297 ; 226544280 ; 248618622 ; 249810645 ; 249821696 ; 251916476
ChEBI ID
CHEBI:68595
CAS Number
304853-42-7
TTD Drug ID
D0X9CH
Formula
C36H53N7O6
Canonical SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5=NC=CN=C5
InChI
1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1
InChIKey
BBAWEDCPNXPBQM-GDEBMMAJSA-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
PZA DM000472
1047
Unclear 1 [3]
R-diastereomer of telaprevir DM000471 N. A. Unclear 1 [3]
Unclear DM009999 N. A. Unclear 1 [3]
Unclear DM009999 N. A. Reduction - Reduction 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR002362 Telaprevir R-diastereomer of telaprevir Unclear Unclear [3]
MR002363 Telaprevir Pyrazinoic acid Unclear Unclear [3]
MR002364 Telaprevir . Reduction - Reduction AKR [3]
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 Telaprevir was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Managing drug-drug interactions with boceprevir and telaprevir. Clin Liver Dis (Hoboken). 2012 Apr 26;1(2):36-40.
3 NCIVEK- telaprevir tablet, film coated Vertex Pharmaceuticals Incorporated

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