Details of the Drug

General Information of Drug (ID: DMNS3HC)

Drug Name
C[RGDf-(S)-N-Me-alpha-TfmF]
Synonyms CHEMBL413574; c[RGDf-(S)-N-Me-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) 704.7
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C32H39F3N8O7
IUPAC Name
2-[(2S,5R,8S,11S)-5,8-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Canonical SMILES
CN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@]1(CC2=CC=CC=C2)C(F)(F)F)CCCN=C(N)N)CC(=O)O)CC3=CC=CC=C3
InChI
InChI=1S/C32H39F3N8O7/c1-43-28(49)23(15-19-9-4-2-5-10-19)41-27(48)22(16-25(45)46)40-24(44)18-39-26(47)21(13-8-14-38-30(36)37)42-29(50)31(43,32(33,34)35)17-20-11-6-3-7-12-20/h2-7,9-12,21-23H,8,13-18H2,1H3,(H,39,47)(H,40,44)(H,41,48)(H,42,50)(H,45,46)(H4,36,37,38)/t21-,22-,23+,31-/m0/s1
InChIKey
IKBMFRHCMUKOBA-KAFAUTGVSA-N
Cross-matching ID
PubChem CID
10372586
ChEBI ID
CHEMBL413574
TTD ID
D0M6NQ
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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.