Details of the Drug

General Information of Drug (ID: DMIQU8D)

Drug Name

S-Benzyl-Glutathione

Synonyms

AC1Q5QKZ; AC1L4ODA; s-benzyl-l-cysteinyl-n-l-; A-glutamylglycine; Glycine, N-(N-L-gamma-glutamyl-S-(phenylmethyl)-L-cysteinyl)-; (2S)-2-amino-5-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid

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): 2

Molecular Weight (mw)

397.4

Logarithm of the Partition Coefficient (xlogp)

-2.6

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C17H23N3O6S
IUPAC Name: (2S)-2-amino-5-[[(2S)-3-benzylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: C1=CC=C(C=C1)CSC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI: InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13+/m0/s1
InChIKey: XYJWEQWNNKNSFU-QWHCGFSZSA-N

Cross-matching ID

PubChem CID: 46936726
TTD ID: D0K2UP

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)

MIA Detail

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.