Details of the Drug

General Information of Drug (ID: DMACT8D)

• Drug Name: Gly-Arg-Gly-Asp-Ser
• Synonyms: Gly-arg-gly-asp-ser; 96426-21-0; GRGDS; glycyl-arginyl-glycyl-aspartyl-serine; H-Gly-Arg-Gly-Asp-Ser-OH; CHEMBL417553; L-Serine, N-(N-(N-(N2-glycyl-L-arginyl)glycyl)-L-alpha-aspartyl)-; GRGDS Peptide; C17H30N8O9; AC1L3XCA; NH2-Gly-Arg-Gly-Asp-Ser; SCHEMBL17440322; RGNVSYKVCGAEHK-GUBZILKMSA-N; HY-P0295; ZINC13455558; MFCD00076459; BDBM50414896; BDBM50006330; AKOS030622941; NCGC00167212-01; Gly-Arg-Gly-Asp-Ser, > LS-178299; FT-0772116; L-Serine,glycyl-L-arginylglycyl-L-a-aspartyl-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 490.5
  Logarithm of the Partition Coefficient (xlogp); -7.9
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C17H30N8O9
  IUPAC Name: (3S)-3-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
  Canonical SMILES: C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CN)CN=C(N)N
  InChI: InChI=1S/C17H30N8O9/c18-5-11(27)23-8(2-1-3-21-17(19)20)14(31)22-6-12(28)24-9(4-13(29)30)15(32)25-10(7-26)16(33)34/h8-10,26H,1-7,18H2,(H,22,31)(H,23,27)(H,24,28)(H,25,32)(H,29,30)(H,33,34)(H4,19,20,21)/t8-,9-,10-/m0/s1
  InChIKey: RGNVSYKVCGAEHK-GUBZILKMSA-N
• Cross-matching ID:
  PubChem CID: 123811
  CAS Number: 96426-21-0
  TTD ID: D06LKH

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] alphavbeta3 Integrin-targeting Arg-Gly-Asp (RGD) peptidomimetics containing oligoethylene glycol (OEG) spacers. J Med Chem. 2009 Nov 26;52(22):7029-43.