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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL3680811
TTD ID
D0D1JC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Galactoside inhibitors of galectins. US8703720.