Details of the Drug

General Information of Drug (ID: DMGOIME)

• Drug Name: Gly-Arg-Gly-Asp-Ser-Pro-Lys
• Synonyms: Grgdspk; Gly-arg-gly-asp-ser-pro-lys; 111119-28-9; Glycyl-arginyl-glycyl-aspartyl-seryl-prolyl-lysine; CHEMBL58763; AC1L2XSM; SCHEMBL891576; DTXSID20149506; HY-P0322; BDBM50079446; ZINC38989354; MFCD00076462; AKOS027382824; N2-(1-(N-(N-(N-(N2-Glycyl-L-arginyl)glycyl)-L-alpha-aspartyl)-L-seryl)-L-prolyl)-L-lysine; NCGC00167196-01; FT-0773649; Gly-Arg-Gly-Asp-Ser-Pro-Lys, > glycyl- arginyl-glycyl-aspartyl-seryl-prolyl-lysine; L-Lysine,glycyl-L-arginylglycyl-L-a-aspartyl-L-seryl-L-prolyl-

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); 715.8
  Logarithm of the Partition Coefficient (xlogp); -10.7
  Rotatable Bond Count (rotbonds); 23
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C28H49N11O11
  IUPAC Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
  Canonical SMILES: C1C[C@H](N(C1)C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)O
  InChI: InChI=1S/C28H49N11O11/c29-8-2-1-5-16(27(49)50)37-25(47)19-7-4-10-39(19)26(48)18(14-40)38-24(46)17(11-22(43)44)36-21(42)13-34-23(45)15(35-20(41)12-30)6-3-9-33-28(31)32/h15-19,40H,1-14,29-30H2,(H,34,45)(H,35,41)(H,36,42)(H,37,47)(H,38,46)(H,43,44)(H,49,50)(H4,31,32,33)/t15-,16-,17-,18-,19-/m0/s1
  InChIKey: ZRVZOBGMZWVJOS-VMXHOPILSA-N
• Cross-matching ID:
  PubChem CID: 130667
  CAS Number: 111119-28-9
  TTD ID: D0LV6B

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Integrin alpha-V (ITGAV)	TTT1R2L	ITAV_HUMAN	Inhibitor	[1]
ITGB3 messenger RNA (ITGB3 mRNA)	TTJA1ZO	ITB3_HUMAN	Inhibitor	[1]

References

• [1] N-Methylated cyclic RGD peptides as highly active and selective alpha(V)beta(3) integrin antagonists. J Med Chem. 1999 Aug 12;42(16):3033-40.