Details of the Drug

General Information of Drug (ID: DM9AZKE)

• Drug Name: PFFFFF
• Synonyms: CHEMBL246187

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 851
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 21
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C50H54N6O7
  IUPAC Name: (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
  Canonical SMILES: C1C[C@H](NC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)O
  InChI: InChI=1S/C50H54N6O7/c57-45(39-27-16-28-51-39)52-40(29-34-17-6-1-7-18-34)46(58)53-41(30-35-19-8-2-9-20-35)47(59)54-42(31-36-21-10-3-11-22-36)48(60)55-43(32-37-23-12-4-13-24-37)49(61)56-44(50(62)63)33-38-25-14-5-15-26-38/h1-15,17-26,39-44,51H,16,27-33H2,(H,52,57)(H,53,58)(H,54,59)(H,55,60)(H,56,61)(H,62,63)/t39-,40-,41-,42-,43-,44-/m0/s1
  InChIKey: GFXHQPYZLJKWEI-WGXSSYHUSA-N
• Cross-matching ID:
  PubChem CID: 44440558
  TTD ID: D03CDB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Galectin-3 (LGALS3)	TTFPQV7	LEG3_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Galectin-3 (LGALS3)	DTT	LGALS3	4.24E-01	-0.05	-0.08

References

• [1] Discovery of galectin ligands in fully randomized combinatorial one-bead-one-compound (glyco)peptide libraries. Bioorg Med Chem Lett. 2007 Feb 1;17(3):793-8.