Details of the Drug

General Information of Drug (ID: DMPX7FR)

• Drug Name: Glutathionylspermidine Disulfide
• Synonyms: GLUTATHIONYLSPERMIDINE DISULFIDE; TS4; AC1L9N8X; DB02553; (2R)-2-amino-5-[[(2R)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-3-[[(2R)-3-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-2-[[(4R)-4-amino-5-hydroxy-5-oxopentanoyl]amino]-3-oxopropyl]disulfanyl]-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
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 867.1
  Logarithm of the Partition Coefficient (xlogp); -10.2
  Rotatable Bond Count (rotbonds); 37
  Hydrogen Bond Donor Count (hbonddonor); 14
  Hydrogen Bond Acceptor Count (hbondacc); 18
• Chemical Identifiers:
  Formula: C34H66N12O10S2
  IUPAC Name: (2R)-2-amino-5-[[(2R)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-3-[[(2R)-3-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
  Canonical SMILES: C(CCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@H](C(=O)O)N)NC(=O)CC[C@H](C(=O)O)N)CN
  InChI: InChI=1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t23-,24-,25+,26+/m1/s1
  InChIKey: HCMZDPYSWPSKSP-XPGKHFPBSA-N
• Cross-matching ID:
  PubChem CID: 449555
  DrugBank ID: DB02553
  TTD ID: D0T9NZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutathione reductase (GR)	TTEP6RV	GSHR_HUMAN	Inhibitor	[1]

References

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