Details of the Drug

General Information of Drug (ID: DMFXJKB)

• Drug Name: S-p-bromobenzyl glutatione
• Synonyms: S-P-Bromobenzylglutathione; S-p-bromobenzyl glutatione; S-(p-Bromobenzyl)glutathione; S-(4-Bromobenzyl)glutathione; 31702-37-1; CHEMBL218644; (2S)-2-amino-5-[[(2R)-3-[(4-bromophenyl)methylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid; NSC 131115; ILG-PBB-GLY; AC1L3YPU; 0HG; SCHEMBL3280215; CTK4G7613; ZINC4962303; BDBM50241121; Glycine, L-g-glutamyl-S-[(4-bromophenyl)methyl]-L-cysteinyl-; N-(S-((4-Bromophenyl)methyl)-N-L-gamma-glutamyl-L-cysteinyl)glycine

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 476.3
  Logarithm of the Partition Coefficient (xlogp); -2
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C17H22BrN3O6S
  IUPAC Name: (2S)-2-amino-5-[[(2R)-3-[(4-bromophenyl)methylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
  Canonical SMILES: C1=CC(=CC=C1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)Br
  InChI: InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
  InChIKey: HMNYAPVDRLKBJH-STQMWFEESA-N
• Cross-matching ID:
  PubChem CID: 97537
  CAS Number: 31702-37-1
  TTD ID: D0R3IN

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] Inhibition of glyoxalase I: the first low-nanomolar tight-binding inhibitors. J Med Chem. 2009 Aug 13;52(15):4650-6.