Details of the Drug

General Information of Drug (ID: DMVXPUB)

Drug Name
Cyclo-[-Arg-Gly-Asp-Amp21-]
Synonyms CHEMBL411863; BDBM50372589
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) -6.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C17H28N8O6
IUPAC Name
2-[(1S,4S,10S,13S)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid
Canonical SMILES
C1[C@H]2CN[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CC(=O)O)CCCN=C(N)N
InChI
InChI=1S/C17H28N8O6/c18-17(19)20-3-1-2-9-14(29)22-7-12(26)24-11(5-13(27)28)16(31)23-8-4-10(21-6-8)15(30)25-9/h8-11,21H,1-7H2,(H,22,29)(H,23,31)(H,24,26)(H,25,30)(H,27,28)(H4,18,19,20)/t8-,9-,10-,11-/m0/s1
InChIKey
RLABYQGJZRFBJA-NAKRPEOUSA-N
Cross-matching ID
PubChem CID
24822953
TTD ID
D03YLY

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.