Details of the Drug

General Information of Drug (ID: DMSWHMI)

Drug Name
S-(N-hexyl-N-hydroxycarbamoyl)glutathione
Synonyms CHEMBL127840; S-(N-hexyl-N-hydroxycarbamoyl)glutathione; SCHEMBL3281719; BDBM50092827
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) 450.5
Logarithm of the Partition Coefficient (xlogp) -2.5
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C17H30N4O8S
IUPAC Name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hexyl(hydroxy)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CCCCCCN(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C17H30N4O8S/c1-2-3-4-5-8-21(29)17(28)30-10-12(15(25)19-9-14(23)24)20-13(22)7-6-11(18)16(26)27/h11-12,29H,2-10,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t11-,12-/m0/s1
InChIKey
VKRQPFKVQRNOCI-RYUDHWBXSA-N
Cross-matching ID
PubChem CID
10072462
ChEBI ID
CHEMBL127840
TTD ID
D0YI5C
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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.