Details of the Drug

General Information of Drug (ID: DM35ZLK)

Drug Name
Cyclo-[-Arg-Gly-Asp-Amp24-]
Synonyms CHEMBL437072
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) 538.6
Logarithm of the Partition Coefficient (xlogp) -3
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C24H42N8O6
IUPAC Name
2-[(1S,4S,10S,13S)-10-[3-(diaminomethylideneamino)propyl]-14-heptyl-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid
Canonical SMILES
CCCCCCCN1C[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/C24H42N8O6/c1-2-3-4-5-6-10-32-14-15-11-18(32)23(38)31-16(8-7-9-27-24(25)26)21(36)28-13-19(33)30-17(12-20(34)35)22(37)29-15/h15-18H,2-14H2,1H3,(H,28,36)(H,29,37)(H,30,33)(H,31,38)(H,34,35)(H4,25,26,27)/t15-,16-,17-,18-/m0/s1
InChIKey
JNEZPOFKGHMQAC-XSLAGTTESA-N
Cross-matching ID
PubChem CID
24823110
TTD ID
D0O9FL

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.