Details of the Drug

General Information of Drug (ID: DMT29VJ)

Drug Name
Cyclo-[-Arg-Gly-Asp-Amp23-]
Synonyms CHEMBL410050
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) 496.5
Logarithm of the Partition Coefficient (xlogp) -3.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H32N8O7
IUPAC Name
2-[(1S,4S,10S,13S)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-14-propanoyl-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid
Canonical SMILES
CCC(=O)N1C[C@@H]2C[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/C20H32N8O7/c1-2-15(30)28-9-10-6-13(28)19(35)27-11(4-3-5-23-20(21)22)17(33)24-8-14(29)26-12(7-16(31)32)18(34)25-10/h10-13H,2-9H2,1H3,(H,24,33)(H,25,34)(H,26,29)(H,27,35)(H,31,32)(H4,21,22,23)/t10-,11-,12-,13-/m0/s1
InChIKey
BGIHRGIMRVRYKO-CYDGBPFRSA-N
Cross-matching ID
PubChem CID
24822282
TTD ID
D0Z6WZ

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.