Details of the Drug

General Information of Drug (ID: DMXA0JB)

Drug Name
C[RGDf-(R)-alpha-TfmF]
Synonyms CHEMBL381589; c[RGDf-(R)-alpha-TfmF]
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) 690.7
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C31H37F3N8O7
IUPAC Name
2-[(2S,5R,8R,11S)-5,8-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Canonical SMILES
C1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)(CC2=CC=CC=C2)C(F)(F)F)CC3=CC=CC=C3)CC(=O)O
InChI
InChI=1S/C31H37F3N8O7/c32-31(33,34)30(16-19-10-5-2-6-11-19)28(49)41-20(12-7-13-37-29(35)36)25(46)38-17-23(43)39-22(15-24(44)45)26(47)40-21(27(48)42-30)14-18-8-3-1-4-9-18/h1-6,8-11,20-22H,7,12-17H2,(H,38,46)(H,39,43)(H,40,47)(H,41,49)(H,42,48)(H,44,45)(H4,35,36,37)/t20-,21+,22-,30+/m0/s1
InChIKey
QAYABLFYSHKUBR-ULBBTDGDSA-N
Cross-matching ID
PubChem CID
11636164
TTD ID
D0M0BN

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.