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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL417553
CAS Number
96426-21-0
TTD ID
D06LKH
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.