Details of the Drug

General Information of Drug (ID: DMECAS0)

Drug Name

S-(N-phenyl-N-hydroxycarbamoyl)glutathione

Synonyms

CHEMBL128935; S-(N-phenyl-N-hydroxycarbamoyl)glutathione; SCHEMBL3280199; BDBM50092825

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)

442.4

Logarithm of the Partition Coefficient (xlogp)

-3.3

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C17H22N4O8S
IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: C1=CC=C(C=C1)N(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI: InChI=1S/C17H22N4O8S/c18-11(16(26)27)6-7-13(22)20-12(15(25)19-8-14(23)24)9-30-17(28)21(29)10-4-2-1-3-5-10/h1-5,11-12,29H,6-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t11-,12-/m0/s1
InChIKey: GAALWJSKDIUONK-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.