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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL218644
CAS Number
31702-37-1
TTD ID
D0R3IN
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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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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