Details of the Drug

General Information of Drug (ID: DMV6T1Q)

Drug Name

S-(N-heptyl-N-hydroxycarbamoyl)glutathione

Synonyms

CHEMBL128836; S-(N-heptyl-N-hydroxycarbamoyl)glutathione; BDBM50092831

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)

464.5

Logarithm of the Partition Coefficient (xlogp)

-2

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C18H32N4O8S
IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[heptyl(hydroxy)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: CCCCCCCN(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI: InChI=1S/C18H32N4O8S/c1-2-3-4-5-6-9-22(30)18(29)31-11-13(16(26)20-10-15(24)25)21-14(23)8-7-12(19)17(27)28/h12-13,30H,2-11,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-/m0/s1
InChIKey: BRCVFVPDJZMQPO-STQMWFEESA-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	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.