Details of the Drug

General Information of Drug (ID: DM4E9J2)

Drug Name
S-(N-pentyl-N-hydroxycarbamoyl)glutathione
Synonyms CHEMBL129965; S-(N-pentyl-N-hydroxycarbamoyl)glutathione; SCHEMBL3281399; BDBM50092830
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) 436.5
Topological Polar Surface Area (xlogp) -3
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C16H28N4O8S
IUPAC Name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(pentyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CCCCCN(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C16H28N4O8S/c1-2-3-4-7-20(28)16(27)29-9-11(14(24)18-8-13(22)23)19-12(21)6-5-10(17)15(25)26/h10-11,28H,2-9,17H2,1H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)/t10-,11-/m0/s1
InChIKey
BRWDWFHRRYLIDE-QWRGUYRKSA-N
Cross-matching ID
PubChem CID
10574926
TTD ID
D0E3VR

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.
2 Structure-activity relationship of human GLO I inhibitory natural flavonoids and their growth inhibitory effects. Bioorg Med Chem. 2008 Apr 1;16(7):3969-75.
3 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.