Details of the Drug

General Information of Drug (ID: DM8DU42)

Drug Name
C(RGDfMeF)
Synonyms CHEMBL383747
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) 636.7
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C31H40N8O7
IUPAC Name
2-[(2S,5R,8S,11S)-5,8-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Canonical SMILES
CN1[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C1=O)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N)CC3=CC=CC=C3
InChI
InChI=1S/C31H40N8O7/c1-39-24(16-20-11-6-3-7-12-20)29(45)37-21(13-8-14-34-31(32)33)27(43)35-18-25(40)36-22(17-26(41)42)28(44)38-23(30(39)46)15-19-9-4-2-5-10-19/h2-7,9-12,21-24H,8,13-18H2,1H3,(H,35,43)(H,36,40)(H,37,45)(H,38,44)(H,41,42)(H4,32,33,34)/t21-,22-,23+,24-/m0/s1
InChIKey
ZILGGGDRKNJYPR-XQUALCHDSA-N
Cross-matching ID
PubChem CID
44408450
TTD ID
D07UOF

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 Incorporation of the unusual C(alpha)-fluoroalkylamino acids into cyclopeptides: synthesis of arginine-glycine-aspartate (RGD) analogues and study ... J Med Chem. 2006 Mar 9;49(5):1808-17.