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
TTD ID
D0F7SE

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.