Details of the Drug

General Information of Drug (ID: DM1C9W3)

Drug Name
S-(N-methyl-N-hydroxycarbamoyl)glutathione
Synonyms
S-Hmcg; S-(N-Hydroxy-N-methylcarbamoyl)glutathione; CHEMBL129435; 144810-23-1; AC1L2R0C; S-(N-methyl-N-hydroxycarbamoyl)glutathione; SCHEMBL3009083; DTXSID00162814; CHEBI:313255; BDBM50092823; S-(Methylhydroxycarbamoyl)glutathione; s-(n-hydroxy-n-methylcarbamoyl) glutathione; C04572; Glycine, N-(N-L-gamma-glutamyl-S-((hydroxymethylamino)carbonyl)-L-cysteinyl)-; (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(methyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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) 380.38
Logarithm of the Partition Coefficient (xlogp) -4.8
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C12H20N4O8S
IUPAC Name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(methyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CN(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C12H20N4O8S/c1-16(24)12(23)25-5-7(10(20)14-4-9(18)19)15-8(17)3-2-6(13)11(21)22/h6-7,24H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t6-,7-/m0/s1
InChIKey
RITFSVQFPRZDHQ-BQBZGAKWSA-N
Cross-matching ID
PubChem CID
126845
ChEBI ID
CHEMBL129435
CAS Number
144810-23-1
TTD ID
D0FX3J
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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.