Details of the Drug

General Information of Drug (ID: DM1AHIW)

Drug Name

S-(N-Hydroxy-N-Iodophenylcarbamoyl)Glutathione

Synonyms

S-(N-HYDROXY-N-IODOPHENYLCARBAMOYL)GLUTATHIONE; AC1L9LMI; (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy-(N-hydroxy-4-iodoanilino)methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

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): 5

Molecular Weight (mw)

570.4

Topological Polar Surface Area (xlogp)

-2.6

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C17H23IN4O8S
IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy-(N-hydroxy-4-iodoanilino)methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: C1=CC(=CC=C1N(C(O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)I
InChI: InChI=1S/C17H23IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17?/m0/s1
InChIKey: SCHAHXXLASZJCD-FAGLKTCQSA-N

Cross-matching ID

PubChem CID: 448117
DrugBank ID: DB03330
TTD ID: D08DOY

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	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
2	Structure-activity relationship of human GLO I inhibitory natural flavonoids and their growth inhibitory effects. Bioorg Med Chem. 2008 Apr 1;16(7):3969-75.
3	Role of hydrophobic interactions in binding S-(N-aryl/alkyl-N-hydroxycarbamoyl)glutathiones to the active site of the antitumor target enzyme glyoxalase I. J Med Chem. 2000 Oct 19;43(21):3981-6.