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

General Information of Drug (ID: DR1571)
Drug Name
VX-661
Synonyms
Tezacaftor; Tezacaftor [USAN]; VX 661; VX-661; (R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide; 1152311-62-0; 8RW88Y506K; AK172569; C26H27F3N2O6; UNII-8RW88Y506K; VX661; cyclopropanecarboxamide, 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-n-[1-[(2r)-2,3-dihydroxypropyl]-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1h-indol-5-yl]-
Indication Cystic fibrosis [ICD11: CA25] Phase 3 []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 520.5 Topological Polar Surface Area 113
Heavy Atom Count 37 Rotatable Bond Count 8
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
46199646
PubChem SID
96053596 ; 120466965 ; 138151262 ; 138798168 ; 140416866 ; 163620885 ; 163686208 ; 163770942 ; 164178299 ; 165245604 ; 170502668 ; 184823505 ; 189254077 ; 224274711 ; 226660026 ; 235375449 ; 248389873 ; 249734895 ; 251910604 ; 252155499 ; 252160789 ; 252163519 ; 252228808 ; 252319752 ; 252553650 ; 252811067
CAS Number
1152311-62-0
TTD Drug ID
D0Z5HR
Formula
C26H27F3N2O6
Canonical SMILES
CC(C)(CO)C1=CC2=CC(=C(C=C2N1CC(CO)O)F)NC(=O)C3(CC3)C4=CC5=C(C=C4)OC(O5)(F)F
InChI
1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1
InChIKey
MJUVRTYWUMPBTR-MRXNPFEDSA-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
Tezacaftor metabolite M1 DM006024
71566164
Oxidation - Hydrolyzationn 1 [1]
Tezacaftor metabolite M2 DM006025
71566166
Oxidation - Hydrolyzationn 1 [1]
Tezacaftor metabolite M3 DM006027 N. A. Conjugation - Glucuronidation 1 [3]
Tezacaftor metabolite M5 DM006026
134819879
Oxidation - Hydrolyzationn 1 [1]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006486 VX-661 Tezacaftor metabolite M1 Oxidation - Hydrolyzationn CYP3A4 ... [1]
MR006487 VX-661 Tezacaftor metabolite M2 Oxidation - Hydrolyzationn CYP3A4 ... [1]
MR006488 VX-661 Tezacaftor metabolite M5 Oxidation - Hydrolyzationn CYP3A4 ... [1]
MR006489 VX-661 Tezacaftor metabolite M3 Conjugation - Glucuronidation Unclear [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
[1]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
References
1 Bioactivity and metabolism of trans-resveratrol orally administered to Wistar rats
2 Pharmacokinetic and drug-drug interaction profiles of the combination of Tezacaftor/Ivacaftor. Clin Transl Sci. 2019 May;12(3):267-275.
3 Symdeko FDA label

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