Details of the Drug

General Information of Drug (ID: DMO8G39)

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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 205.28
Logarithm of the Partition Coefficient (xlogp) -2.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C7H15N3O2S
IUPAC Name
(2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]pentanoic acid
Canonical SMILES
CSC(=NCCCC(C(=O)O)N)N
InChI
NGVMVBQRKZPFLB-YFKPBYRVSA-N
InChIKey
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
Cross-matching ID
PubChem CID
107968
ChEBI ID
CHEBI:90712
CAS Number
156719-41-4
INTEDE ID
DR2125

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Dimethylarginine dimethylaminohydrolase 1 (DDAH1)
Main DME 		DEY0TQC DDAH1_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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.