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

Topological Polar Surface Area (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: CHEBI:313255
CAS Number: 144810-23-1
TTD ID: D0FX3J

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)

MIA Detail

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.