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
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
Cross-matching ID
PubChem CID
107968
ChEBI ID
CHEMBL106516
CAS Number
156719-41-4
INTEDE ID
DR2125
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.