Details of the Drug

General Information of Drug (ID: DM7DWZC)

• Drug Name: PhIP glucuronide
• Synonyms: A-D-Glucuronide; ZINC77271324; 1-Methyl-6-phenyl-N-(beta-D-glucopyranuronosyl)-1H-imidazo[4,5-b]pyridin-2-amine; 133084-70-5; 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine N-; DTXSID50747014; FT-0661931
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 400.4
  Logarithm of the Partition Coefficient (xlogp); 0.8
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C19H20N4O6
  IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-methyl-6-phenylimidazo[4,5-b]pyridin-2-yl)amino]oxane-2-carboxylic acid
  Canonical SMILES: CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1NC4C(C(C(C(O4)C(=O)O)O)O)O
  InChI: SQVPGYDPSLNFET-KSXIZUIISA-N
  InChIKey: 1S/C19H20N4O6/c1-23-11-7-10(9-5-3-2-4-6-9)8-20-16(11)21-19(23)22-17-14(26)12(24)13(25)15(29-17)18(27)28/h2-8,12-15,17,24-26H,1H3,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,17+/m0/s1
• Cross-matching ID:
  PubChem CID: 71313317
  CAS Number: 133084-70-5
  INTEDE ID: DR2837

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Beta-glucuronidase (uidA) Main DME	DE9EXRN	A0A173S5S4_9FIRM	Substrate	[1]

References

• [1] Gut microbial beta-glucuronidase and glycerol/diol dehydratase activity contribute to dietary heterocyclic amine biotransformation. BMC Microbiol. 2019 May 16;19(1):99.