Details of the Drug

General Information of Drug (ID: DMRF9NH)

Drug Name
4'-GALACTOSYLLACTOSE
Synonyms O-beta-D-Galactopyranosyl-(1-4)-O-beta-D-galactopyranosyl-(1-4)-D-glucose; 4'-GL
Indication
Disease Entry ICD 11 Status REF
Hyperlipidaemia 5C80 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 504.4
Logarithm of the Partition Coefficient (xlogp) -6.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C18H32O16
IUPAC Name
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
InChI
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16?,17+,18+/m1/s1
InChIKey
FYGDTMLNYKFZSV-YXENHOCSSA-N
Cross-matching ID
PubChem CID
10874809
ChEBI ID
CHEBI:63141
CAS Number
157240-67-0
TTD ID
D09RPU
INTEDE ID
DR2243

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Oligosaccharyltransferase (pglB) DELUCK5 C5ZWC5_9HELI Substrate [2]
Oligosaccharyltransferase (pglB) DETD1FG E1B265_9HELI Substrate [2]
Oligosaccharyltransferase (pglB) DEZKVM5 A0A2N3PLF6_9HELI Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.
2 Characterization of N-linked protein glycosylation in Helicobacter pullorum. J Bacteriol. 2010 Oct;192(19):5228-36.