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

General Information of Drug (ID: DR2125)
Drug Name
S-MTC
Synonyms
L-S-Methylthiocitrulline; S-Methyl-L-thiocitrulline; S-Methyl-l-thiocitrulline; S-Methylthiocitrulline; (2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]pentanoic acid; 156719-41-4; CHEBI:90712; CHEMBL106516; L-Ornithine, N5-(imino(methylthio)methyl)-; L-Ornithine, N5-[imino(methylthio)methyl]-; N(delta)-(S-Methylisothioureido)norvaline; N5-(Imino(methylthio)methyl)-L-ornithine; N5-[Imino(methylthio)methyl]-L-ornithine; M790X706JV; NGVMVBQRKZPFLB-YFKPBYRVSA-N; S-Me-TC; N~5~-[(E)-imino(methylsulfanyl)methyl]-L-ornithine; S-MTC; UNII-M790X706JV
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 205.28 Topological Polar Surface Area 127
Heavy Atom Count 13 Rotatable Bond Count 6
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
107968
ChEBI ID
CHEBI:90712
CAS Number
156719-41-4
Formula
C7H15N3O2S
Canonical SMILES
CSC(=NCCCC(C(=O)O)N)N
InChI
1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1
InChIKey
NGVMVBQRKZPFLB-YFKPBYRVSA-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
NNOs DM005518 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013661 S-MTC NNOs Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Dimethylarginine dimethylaminohydrolase 1 (DDAH1) DME0548 Homo sapiens
DDAH1_HUMAN
3.5.3.18
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Dimethylarginine dimethylaminohydrolase 1 (DDAH1) DME0548 Km = 0.0014 microM
DDAH1_HUMAN
[2]
References
1 Administration of S-methyl-L-thiocitrulline protects against brain injuries after intracerebral hemorrhage. Neuroscience. 2014 Jun 13;270:40-7.
2 Developing dual and specific inhibitors of dimethylarginine dimethylaminohydrolase-1 and nitric oxide synthase: toward a targeted polypharmacology to control nitric oxide. Biochemistry. 2009 Sep 15;48(36):8624-35.
3 Pharmacological nNOS inhibition modified small-conductance Ca(2+)-activated K(+) channel without altering Ca(2+) dynamics

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