Details of the Drug

General Information of Drug (ID: DMMETC2)

Drug Name
S-(N-ethyl-N-hydroxycarbamoyl)glutathione
Synonyms CHEMBL128867; S-(N-ethyl-N-hydroxycarbamoyl)glutathione; SCHEMBL3287492; BDBM50092832
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 394.4
Logarithm of the Partition Coefficient (xlogp) -4.5
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C13H22N4O8S
IUPAC Name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[ethyl(hydroxy)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CCN(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C13H22N4O8S/c1-2-17(25)13(24)26-6-8(11(21)15-5-10(19)20)16-9(18)4-3-7(14)12(22)23/h7-8,25H,2-6,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t7-,8-/m0/s1
InChIKey
WQKIQOZTTDZDHN-YUMQZZPRSA-N
Cross-matching ID
PubChem CID
10810621
ChEBI ID
CHEMBL128867
TTD ID
D0I8PQ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lactoylglutathione lyase (GLO1) TTV9A7R LGUL_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Role of hydrophobic interactions in binding S-(N-aryl/alkyl-N-hydroxycarbamoyl)glutathiones to the active site of the antitumor target enzyme glyoxalase I. J Med Chem. 2000 Oct 19;43(21):3981-6.