Details of the Drug

General Information of Drug (ID: DMKYNB0)

• Drug Name: US8703720, 15
• Synonyms: SCHEMBL10036913; CHEMBL3680811; BDBM120771; US8703720, 15
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 600.6
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C28H30F2N6O5S
  IUPAC Name: (2S,4S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(1R)-3-[4-(2-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
  Canonical SMILES: C1C[C@H](C(C(C1)N2C=C(N=N2)C3=CC=CC=C3F)O)S[C@H]4C([C@H]([C@H](C(O4)CO)O)N5C=C(N=N5)C6=CC=CC=C6F)O
  InChI: InChI=1S/C28H30F2N6O5S/c29-17-8-3-1-6-15(17)19-12-35(33-31-19)21-10-5-11-23(25(21)38)42-28-27(40)24(26(39)22(14-37)41-28)36-13-20(32-34-36)16-7-2-4-9-18(16)30/h1-4,6-9,12-13,21-28,37-40H,5,10-11,14H2/t21?,22?,23-,24+,25?,26+,27?,28+/m1/s1
  InChIKey: BJVVNEYHVCHMBX-NJCBQTTNSA-N
• Cross-matching ID:
  PubChem CID: 68014110
  TTD ID: D0D1JC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Galectin-1 (LGALS1)	TTO3NYT	LEG1_HUMAN	Inhibitor	[1]

References

• [1] Galactoside inhibitors of galectins. US8703720.