Details of the Drug

General Information of Drug (ID: DMBNJZ0)

Drug Name
Cyclo-[-Arg-Gly-Asp-Amp27-]
Synonyms CHEMBL272436
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): 2 Molecular Weight (mw) 440.5
Logarithm of the Partition Coefficient (xlogp) -6.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C17H28N8O6
IUPAC Name
(1S,11S,19R)-5,16-diamino-3,6,9,18-tetraoxo-2,7,10,15,17,20-hexazabicyclo[17.2.1]docos-15-ene-11-carboxylic acid
Canonical SMILES
C1C[C@H](NC(=O)CNC(=O)C(CC(=O)N[C@H]2C[C@H](C(=O)NC(=NC1)N)NC2)N)C(=O)O
InChI
InChI=1S/C17H28N8O6/c18-9-5-12(26)23-8-4-11(21-6-8)15(29)25-17(19)20-3-1-2-10(16(30)31)24-13(27)7-22-14(9)28/h8-11,21H,1-7,18H2,(H,22,28)(H,23,26)(H,24,27)(H,30,31)(H3,19,20,25,29)/t8-,9?,10-,11+/m0/s1
InChIKey
HWQCIVMCAIEOPT-OFLUOSHYSA-N
Cross-matching ID
PubChem CID
44456982
TTD ID
D0U0VF

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 Discovery of subnanomolar arginine-glycine-aspartate-based alphaVbeta3/alphaVbeta5 integrin binders embedding 4-aminoproline residues. J Med Chem. 2008 Mar 27;51(6):1771-82.