General Information of Drug (ID: DMYBCEG)

Drug Name
S-P-Nitrobenzyloxycarbonylglutathione
Synonyms S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE
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): 4 Molecular Weight (mw) 488.5
Logarithm of the Partition Coefficient (xlogp) -3.4
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C18H24N4O10S
IUPAC Name
(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-[(R)-hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
C1=CC(=CC=C1CO[C@@H](O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C18H24N4O10S/c19-12(17(27)28)5-6-14(23)21-13(16(26)20-7-15(24)25)9-33-18(29)32-8-10-1-3-11(4-2-10)22(30)31/h1-4,12-13,18,29H,5-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13+,18+/m0/s1
InChIKey
QYFGPQQSJQOGEO-VEVIJQCQSA-N
Cross-matching ID
PubChem CID
46936582
DrugBank ID
DB03130
TTD ID
D0X7OS

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 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.