Details of the Drug

General Information of Drug (ID: DMAILK8)

Drug Name
C[RGDf-(S,R)-alpha-Dfm-F]
Synonyms c[RGDf-(S,R)-alpha-Dfm-F]; CHEMBL379911
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) 672.7
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C31H38F2N8O7
IUPAC Name
2-[(2S,5R,11S)-5,8-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-8-(difluoromethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Canonical SMILES
C1C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC(C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)(CC2=CC=CC=C2)C(F)F)CC3=CC=CC=C3)CC(=O)O
InChI
InChI=1S/C31H38F2N8O7/c32-28(33)31(16-19-10-5-2-6-11-19)29(48)40-20(12-7-13-36-30(34)35)25(45)37-17-23(42)38-22(15-24(43)44)26(46)39-21(27(47)41-31)14-18-8-3-1-4-9-18/h1-6,8-11,20-22,28H,7,12-17H2,(H,37,45)(H,38,42)(H,39,46)(H,40,48)(H,41,47)(H,43,44)(H4,34,35,36)/t20-,21+,22-,31?/m0/s1
InChIKey
DZUCEYPUEFNCRE-ZONASRJLSA-N
Cross-matching ID
PubChem CID
11614485
TTD ID
D0WK2F

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.