Details of the Drug

General Information of Drug (ID: DMUW6KP)

• Drug Name: CERC-803
• Synonyms: Fucopyranose, L- (7CI); Fucose; L-Fucose; L-Galactopyranose, 6-deoxy-; L-fucopyranose; L-galactomethylose; fucopyranose; (-)-L-Fucose; (3S,4R,5S,6S)-6-Methyltetrahydro-2H-pyran-2,3,4,5-tetraol; 6-Deoxy-Galactopyranose; 6-Deoxy-Galactopyranoside; 6-Deoxy-Galactose; 6-Deoxy-L-Galactopyranose; 6-Deoxy-L-Galactopyranoside; 6-Deoxy-L-Galactose; 6-Deoxy-L-beta-galactose; 6-Desoxygalactose; 6-methyltetrahydropyran-2,3,4,5-tetraol; 6696-41-9; 87-96-7; CHEBI:2181; CHEMBL469449; Epitope ID:152214; Fuc; L-Fuc; SCHEMBL63943; bmse000036
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 164.16
  Logarithm of the Partition Coefficient (xlogp); -2.1
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C6H12O5
  IUPAC Name: (3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
  Canonical SMILES: CC1C(C(C(C(O1)O)O)O)O
  InChI: SHZGCJCMOBCMKK-DHVFOXMCSA-N
  InChIKey: 1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1
• Cross-matching ID:
  PubChem CID: 17106
  ChEBI ID: CHEBI:2181
  CAS Number: 87-96-7
  INTEDE ID: DR2384

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
L-fucose isomerase (fucI) Main DME	DEFYE6A	A0A5C0EBW9_9ENTR	Substrate	[1], [2]

References

• [1] Enzymatic synthesis of l-fucose from l-fuculose using a fucose isomerase from Raoultella sp. and the biochemical and structural analyses of the enzyme. Biotechnol Biofuels. 2019 Dec 5;12:282.
• [2] Raoultella spp.-clinical significance, infections and susceptibility to antibiotics. Folia Microbiol (Praha). 2017 May;62(3):221-227.