Details of the Drug

General Information of Drug (ID: DMC9G2Y)

Drug Name
C[RGD-(S)-alpha-TfmfV]
Synonyms CHEMBL379056; c[RGD-(S)-alpha-TfmfV]
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) 642.6
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C27H37F3N8O7
IUPAC Name
2-[(2S,5S,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Canonical SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@](C(=O)N1)(CC2=CC=CC=C2)C(F)(F)F)CC(=O)O)CCCN=C(N)N
InChI
InChI=1S/C27H37F3N8O7/c1-14(2)20-23(44)36-16(9-6-10-33-25(31)32)21(42)34-13-18(39)35-17(11-19(40)41)22(43)38-26(24(45)37-20,27(28,29)30)12-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,20H,6,9-13H2,1-2H3,(H,34,42)(H,35,39)(H,36,44)(H,37,45)(H,38,43)(H,40,41)(H4,31,32,33)/t16-,17-,20-,26-/m0/s1
InChIKey
IIJWLNNXJHIKND-CVJKZBOTSA-N
Cross-matching ID
PubChem CID
9986643
TTD ID
D0V0JC

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.