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

General Information of Drug (ID: DR0227)
Drug Name
Brexpiprazole
Synonyms
Brexpiprazole (JAN/USAN/INN); Brexpiprazole [USAN:INN]; Brexpiprazole(OPC34712); Brexpiprazole.2H2O; BREXPIPRAZOLE; OPC 34712; OPC-34712; OPC34712; Rexulti; Rexulti (TN); Rxulti; SCHEMBL1037592; ZKIAIYBUSXZPLP-UHFFFAOYSA-N; 2J3YBM1K8C; 7-(4-(4-(Benzo[b]thiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one; 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one; 913611-97-9; AK171366; BCP10218; BCP24077; CHEBI:134716; CHEMBL2105760; DTXSID40238527; GTPL7672; SCHEMBL14772509; UNII-2J3YBM1K8C
Indication Bipolar disorder [ICD11: 6A60] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 433.6 Topological Polar Surface Area 73
Heavy Atom Count 31 Rotatable Bond Count 7
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
11978813
PubChem SID
17430973 ; 24493277 ; 37428177 ; 79715900 ; 135260821 ; 160681960 ; 172232423 ; 198965857 ; 210275354 ; 210281002 ; 223366007 ; 224408048 ; 227287852 ; 239744777 ; 244712033 ; 249736841 ; 252154296 ; 252448206 ; 252811606
ChEBI ID
CHEBI:134716
CAS Number
913611-97-9
TTD Drug ID
D0P0OU
Formula
C25H27N3O2S
Canonical SMILES
C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CSC5=CC=C4
InChI
1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)
InChIKey
ZKIAIYBUSXZPLP-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
Brexpiprazole metabolite M3 DM001463 N. A. Unclear 1 [2] , [3]
Brexpiprazole metabolite M5 DM001464 N. A. Unclear 1 [2] , [3]
Brexpiprazole metabolite M6 DM001466 N. A. Unclear 1 [2] , [3]
Brexpiprazole metabolite M7 DM001461 N. A. Unclear 1 [2] , [3]
Brexpiprazole metabolite M8 DM001465 N. A. Unclear 1 [2] , [3]
Brexpiprazole S-oxide DM001459
44256485
Unclear 1 [2] , [3]
Brexpiprazole metabolite M4 DM001460 N. A. Unclear 2 [2] , [3]
Brexpiprazole metabolite M7-glucuronide DM001462 N. A. Unclear 2 [2] , [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000436 Brexpiprazole Brexpiprazole S-oxide Unclear CYP3A4 ... [2], [3]
MR000437 Brexpiprazole Brexpiprazole metabolite M7 Unclear Unclear [2], [3]
MR000438 Brexpiprazole Brexpiprazole metabolite M3 Unclear Unclear [2], [3]
MR000439 Brexpiprazole Brexpiprazole metabolite M5 Unclear Unclear [2], [3]
MR000440 Brexpiprazole Brexpiprazole metabolite M8 Unclear Unclear [2], [3]
MR000441 Brexpiprazole Brexpiprazole metabolite M6 Unclear Unclear [2], [3]
MR000435 Brexpiprazole metabolite M7 Brexpiprazole metabolite M7-glucuronide Unclear Unclear [2], [3]
MR000434 Brexpiprazole S-oxide Brexpiprazole metabolite M4 Unclear Unclear [2], [3]
⏷ Show the Full List of 8 MR(s)
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]
References
1 Brexpiprazole was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Brexpiprazole: first global approval. Drugs. 2015 Sep;75(14):1687-97.
3 Pharmacokinetics and metabolism of brexpiprazole, a novel serotonin-dopamine activity modulator and its main metabolite in rat, monkey and human. Xenobiotica. 2021 May;51(5):590-604. doi: 10.1080/00498254.2021.1890275.

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