Details of the Drug

General Information of Drug (ID: DM3FXPV)

• Drug Name: S-(N-4bromophenyl-N-hydroxycarbamoyl)glutathione
• Synonyms: CHEMBL128872; AC1L9LM2; S-(N-4bromophenyl-N-hydroxycarbamoyl)glutathione; SCHEMBL3281589; BDBM50092826; L-gammaGlu-S-[Hydroxy(4-bromophenyl)carbamoyl]-L-Cys-Gly-OH; (2S)-2-amino-5-{[(1R)-1-[({[(4-bromophenyl)(hydroxy)amino]carbonyl}thio)methyl]-2-(carboxyamino)-2-oxoethyl]amino}-5-oxopentanoic acid; (S)-2-amino-5-((R)-3-((4-bromophenyl)hydroxycarbamoylthio)-1-(carboxymethylamino)-1-oxopropan-2-ylamino)-5-oxopentanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 521.299
  Logarithm of the Partition Coefficient (xlogp); -2.6
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C17H21BrN4O8S
  IUPAC Name: (2S)-2-amino-5-[[(2R)-3-[(4-bromophenyl)-hydroxycarbamoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
  Canonical SMILES: C1=CC(=CC=C1N(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)Br
  InChI: InChI=1S/C17H21BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-/m0/s1
  InChIKey: IQPLOQWSCZRUCA-RYUDHWBXSA-N
• Cross-matching ID:
  PubChem CID: 448107
  TTD ID: D0I2AG

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]

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.