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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

436.5

Logarithm of the Partition Coefficient (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

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.