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

General Information of Drug (ID: DR0045)
Drug Name
Ademetionine
Synonyms
Active methionine; Ademetionine; AdoMet; S-(5'-Adenosyl)-L-methionine; S-adenosyl methionine; S-adenosyl-L-methionine; S-adenosyl-methionine; S-adenosylmethionine; SCHEMBL599664; adenosylmethionine; (S,S)-AdoMet; 2-S-adenosyl-L-methionine; 29908-03-0; 485-80-3; AC1L1S8L; Adenosine, 5'-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-; CHEBI:15414; CHEBI:33440; CHEBI:33442; CHEMBL224120; CTK1A2085; GTPL4786; NCGC00167546-02; S-(5'-deoxyadenosin-5'-yl)-L-methionine; SAM; SAMe; SCHEMBL25177; SCHEMBL59293; bmse000059
Indication Cerebral ischaemia [ICD11: 8B1Z] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 399.4 Topological Polar Surface Area 184
Heavy Atom Count 27 Rotatable Bond Count 7
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
34756
PubChem SID
584705 ; 584819 ; 585530 ; 585647 ; 819953 ; 820416 ; 822522 ; 827273 ; 827276 ; 827431 ; 827923 ; 827984 ; 828011 ; 828013 ; 828789 ; 830207 ; 831396 ; 831453 ; 831806 ; 831932 ; 832635 ; 833168 ; 834388 ; 834611 ; 834731 ; 838314 ; 838315 ; 6435774 ; 6435784 ; 8017006 ; 8018772 ; 8024112 ; 8028062 ; 8145813 ; 8147098 ; 8147099 ; 8173805 ; 10318367 ; 10318534 ; 10322395 ; 10322405 ; 11532836 ; 11538426 ; 14709946 ; 14716693 ; 16477986 ; 17404326 ; 17422915 ; 17422968 ; 17422983
ChEBI ID
CHEBI:15414
CAS Number
485-80-3
TTD Drug ID
D0U3YU
Formula
C15H23N6O5S+
Canonical SMILES
C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1
InChIKey
MEFKEPWMEQBLKI-AIRLBKTGSA-O
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
Cystathionine DM001530
439258
Unclear 1 [5]
Cysteine DM001531
5862
Unclear 1 [5]
Homocysteine DM001532
778
Unclear 1 [5]
Methionine DM003070
6992087
Unclear 1 [5]
S-Adenosylhomocysteine DM001533
439155
Unclear 1 [3] , [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000065 Ademetionine Cystathionine Unclear Unclear [5]
MR000066 Ademetionine Cysteine Unclear Unclear [5]
MR000067 Ademetionine Homocysteine Unclear Unclear [5]
MR000068 Ademetionine S-Adenosylhomocysteine Unclear NNMT [3], [5]
MR000069 Ademetionine Methionine Unclear Unclear [5]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[2]
Nicotinamide N-methyltransferase (NNMT) DME0445 Homo sapiens
NNMT_HUMAN
2.1.1.1
[3]
Thiopurine methyltransferase (TPMT) DME0014 Homo sapiens
TPMT_HUMAN
2.1.1.67
[4]
References
1 ClinicalTrials.gov (NCT01998620) Efficacy and Safety of S-adenosyl-L-methionine in Treatment of Chronic Hepatitis B Patients With Cholestasis.
2 Inhibition of CYP2E1 catalytic activity in vitro by S-adenosyl-L-methionine. Biochem Pharmacol. 2005 Apr 1;69(7):1081-93.
3 Kinetic Mechanism of Nicotinamide N-Methyltransferase Biochemistry. 2018 Sep 25;57(38):5524-5532. doi: 10.1021/acs.biochem.8b00775.
4 Evolution of putrescine N-methyltransferase from spermidine synthase demanded alterations in substrate binding. FEBS Lett. 2009 Oct 20;583(20):3367-74.
5 DrugBank(Pharmacology-Metabolism)Ademetionine

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