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]
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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

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.