Details of the Drug

General Information of Drug (ID: DM1DMR2)

Drug Name
C[RGDf-(3R)-Carboxymorpholine]
Synonyms CHEMBL443362; c[RGDf-(3R)-Carboxymorpholine]
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) 588.6
Logarithm of the Partition Coefficient (xlogp) -2.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C26H36N8O8
IUPAC Name
2-[(3R,6S,12S,15R)-3-benzyl-12-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-17-oxa-1,4,7,10,13-pentazabicyclo[13.4.0]nonadecan-6-yl]acetic acid
Canonical SMILES
C1COC[C@H]2N1C(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCN=C(N)N)CC(=O)O)CC3=CC=CC=C3
InChI
InChI=1S/C26H36N8O8/c27-26(28)29-8-4-7-16-22(38)30-13-20(35)31-17(12-21(36)37)23(39)33-18(11-15-5-2-1-3-6-15)25(41)34-9-10-42-14-19(34)24(40)32-16/h1-3,5-6,16-19H,4,7-14H2,(H,30,38)(H,31,35)(H,32,40)(H,33,39)(H,36,37)(H4,27,28,29)/t16-,17-,18+,19+/m0/s1
InChIKey
HKLGBIAIHDSNGD-INDMIFKZSA-N
Cross-matching ID
PubChem CID
44123805
ChEBI ID
CHEMBL443362
TTD ID
D0F7SE
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Morpholine-based RGD-cyclopentapeptides as alphavbeta3/alphavbeta5 integrin ligands: role of configuration towards receptor binding affinity. Bioorg Med Chem. 2009 Feb 15;17(4):1542-9.