Details of the Drug

General Information of Drug (ID: DMU7EQV)

Drug Name

S-(N-butyl-N-hydroxycarbamoyl)glutathione

Synonyms

CHEMBL128447; S-(N-butyl-N-hydroxycarbamoyl)glutathione; SCHEMBL3281791; BDBM50092822

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)

422.5

Topological Polar Surface Area (xlogp)

-3.6

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C15H26N4O8S
IUPAC Name: (2S)-2-amino-5-[[(2R)-3-[butyl(hydroxy)carbamoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: CCCCN(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI: InChI=1S/C15H26N4O8S/c1-2-3-6-19(27)15(26)28-8-10(13(23)17-7-12(21)22)18-11(20)5-4-9(16)14(24)25/h9-10,27H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-/m0/s1
InChIKey: JHOFGABPPOTPEX-UWVGGRQHSA-N

Cross-matching ID

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]

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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.