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

General Information of Drug (ID: DR3489)
Drug Name
Alilusem
Synonyms M-12285; M-17000; M-17055; MD-31
Indication Essential hypertension [ICD11: BA00] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 394.8 Topological Polar Surface Area 105
Heavy Atom Count 26 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
6338015
CAS Number
791024-52-7
TTD Drug ID
D05ZHA
Formula
C17H15ClN2O5S
Canonical SMILES
CC1=CC=CC=C1C(=O)N2CC/C(=N\\OS(=O)(=O)O)/C3=C2C=C(C=C3)Cl
InChI
InChI=1S/C17H15ClN2O5S/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20/h2-7,10H,8-9H2,1H3,(H,22,23,24)/b19-15+
InChIKey
QQCSUWGQBREWRO-XDJHFCHBSA-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
MU1' DM019476 N. A. Unclear - Unclear 1 [2]
MU2' DM019480 N. A. Unclear - Unclear 1 [2]
RU1(Rat) DM016765
154700006
Unclear - Unclear 1 [2]
MU1 DM019479 N. A. Unclear - Unclear 2 [2]
MU2 DM019481 N. A. Unclear - Unclear 2 [2]
MU3' DM019477 N. A. Unclear - Unclear 2 [2]
RU2(Rat) DM019474 N. A. Unclear - Unclear 2 [2]
MU3 DM019478 N. A. Unclear - Unclear 3 [2]
RU3(Rat) DM019475 N. A. Unclear - Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012073 Alilusem RU1(Rat) Unclear - Unclear Unclear [2]
MR012076 Alilusem MU1' Unclear - Unclear Unclear [2]
MR012080 Alilusem MU2' Unclear - Unclear CYP3A4 ... [2]
MR012077 MU1' MU3' Unclear - Unclear Unclear [2]
MR012079 MU1' MU1 Unclear - Unclear Unclear [2]
MR012081 MU2' MU3' Unclear - Unclear Unclear [2]
MR012082 MU2' MU2 Unclear - Unclear Unclear [2]
MR012074 RU1(Rat) RU2(Rat) Unclear - Unclear Unclear [2]
MR012078 MU3' MU3 Unclear - Unclear Unclear [2]
MR012075 RU2(Rat) RU3(Rat) Unclear - Unclear Unclear [2]
⏷ Show the Full List of 10 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002090)
2 Studies on the metabolic fate of M17055, a novel diuretic (4): species difference in metabolic pathway and identification of human CYP isoform responsible for the metabolism of M17055

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