Details of the Drug

General Information of Drug (ID: DMBELJK)

Drug Name
Cyclo-[-Arg-Gly-Asp-Amp22-]
Synonyms CHEMBL406912
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): 3 Molecular Weight (mw) 544.6
Logarithm of the Partition Coefficient (xlogp) -2.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C24H32N8O7
IUPAC Name
2-[(1S,4S,10S,13S)-14-benzoyl-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)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C24H32N8O7/c25-24(26)27-8-4-7-15-20(36)28-11-18(33)30-16(10-19(34)35)21(37)29-14-9-17(22(38)31-15)32(12-14)23(39)13-5-2-1-3-6-13/h1-3,5-6,14-17H,4,7-12H2,(H,28,36)(H,29,37)(H,30,33)(H,31,38)(H,34,35)(H4,25,26,27)/t14-,15-,16-,17-/m0/s1
InChIKey
UIBGFNHGJUQMPO-QAETUUGQSA-N
Cross-matching ID
PubChem CID
24822283
TTD ID
D03KLT

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.