Details of the Drug

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]
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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

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