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

General Information of Drug (ID: DR0427)
Drug Name
BS-3952
Synonyms
Debrisoquine; Debrisochinum; Debrisoquin; Debrisoquin hemisulfate; Debrisoquina; Debrisoquina [INN-Spanish]; Debrisoquine [INN:BAN]; Debrisoquine sulfate; Debrisoquinum; Debrisoquinum [INN-Latin]; Declinax; Equitonil; Isocaramidine; Isocaramidine sulfate; Tendor; X31CDK040E; 1131-64-2; 2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-; 3,4-Dihydro-2(1H)-isoquinolinecarboxamidine; 3,4-Dihydro-2(1H)-isoquinolinecarboximidamide; DEBRISOQUIN SULFATE; 3,4-dihydroisoquinoline-2(1H)-carboximidamide; EINECS 214-470-1; UNII-X31CDK040E
Indication Essential hypertension [ICD11: BA00] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 175.23 Topological Polar Surface Area 53.1
Heavy Atom Count 13 Rotatable Bond Count 1
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
2966
PubChem SID
794638 ; 841242 ; 5535330 ; 7846928 ; 7979030 ; 8151889 ; 11112418 ; 11466400 ; 11467520 ; 11486180 ; 14968163 ; 29222116 ; 46507664 ; 47291325 ; 47589190 ; 47885609 ; 48110673 ; 48334720 ; 48415845 ; 49698461 ; 50064178 ; 50100434 ; 50100435 ; 50715101 ; 53787958 ; 56394850 ; 57321534 ; 57872971 ; 81121137 ; 88560042 ; 92308985 ; 103426282 ; 104015275 ; 104302135 ; 104773785 ; 125689076 ; 126525753 ; 128338031 ; 131290193 ; 134337449 ; 134980804 ; 137014737 ; 142987200 ; 143633555 ; 160967816 ; 162776450 ; 164844863 ; 170049193 ; 172913429 ; 176484158
ChEBI ID
ChEBI:34665
CAS Number
1131-64-2
TTD Drug ID
D0MP5H
Formula
C10H13N3
Canonical SMILES
C1CN(CC2=CC=CC=C21)C(=N)N
InChI
1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)
InChIKey
JWPGJSVJDAJRLW-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
5-hydroxydebrisoquine DM006802
15720676
Unclear 1 [4]
6,7-dihydroxydebrisoquine DM006799
71748938
Unclear 1 [4]
6-hydroxydebrisoquine DM006798
57358334
Unclear 1 [4]
8-hydroxydebrisoquine DM006803 N. A. Unclear 1 [4]
BS-3952 M1 DM006804
54215696
Unclear 1 [2]
BS-3952 M2 DM006805
10104468
Unclear 1 [2]
S-(+)-4-hydroxydebrisoquine DM006801
184438
Unclear 1 [2]
6,7-dihydroxydebrisoquine DM006799
71748938
Unclear 2 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007377 BS-3952 6-hydroxydebrisoquine Unclear Unclear [4]
MR007379 BS-3952 7-hydroxydebrisoquine Unclear Unclear [4]
MR007381 BS-3952 S-(+)-4-hydroxydebrisoquine Unclear CYP1A1 ... [2]
MR007382 BS-3952 5-hydroxydebrisoquine Unclear Unclear [4]
MR007383 BS-3952 8-hydroxydebrisoquine Unclear Unclear [4]
MR007384 BS-3952 BS-3952 M1 Unclear Unclear [2]
MR007385 BS-3952 BS-3952 M2 Unclear Unclear [2]
MR007378 6-hydroxydebrisoquine 6,7-dihydroxydebrisoquine Unclear Unclear [4]
MR007380 7-hydroxydebrisoquine 6,7-dihydroxydebrisoquine Unclear Unclear [4]
⏷ Show the Full List of 9 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[3]
References
1 An evaluation of debrisoquine and mefruside in the treatment of hypertension in African and Indian patients. Curr Med Res Opin. 1980;7(1):68-72.
2 4-Hydroxylation of debrisoquine by human CYP1A1 and its inhibition by quinidine and quinine. J Pharmacol Exp Ther. 2002 Jun;301(3):1025-32.
3 Functional analysis of CYP2D6.31 variant: homology modeling suggests possible disruption of redox partner interaction by Arg440His substitution. Proteins. 2005 May 1;59(2):339-46.
4 Debrisoquine metabolism and CYP2D expression in marmoset liver microsomes

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