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Showing CypComp Card for CC01966: JPC-2056 (CypBoM Training Set)

Record Information
Version1.0
Creation Date2019-07-14 16:36:02 UTC
Last Updated2019-10-01 21:41:08 UTC
CypComp IDCC01966
Compound Information
NameJPC-2056
Structure ImageNdjykxnkfmmxew uhfffaoysa n
InChIKeyNDJYKXNKFMMXEW-UHFFFAOYSA-N
PubChem ID10097835
CypCompound Information
SetCypBoM Training Set
Bonds of Metabolism (BoMs)
CYP1A2CYP2A6CYP2B6CYP2C8CYP2C9CYP2C19CYP2D6CYP2E1CYP3A4
  • <12,H;Hydroxylation;R1>
  • Not Available
  • Not Available
  • Not Available
  • Not Available
  • <12,5;Cyclization;R1>
  • <12,5;Cyclization;R1>
  • Not Available
  • <12,5;Cyclization;R1>
References
  1. Diaz DS, Kozar MP, Smith KS, Asher CO, Sousa JC, Schiehser GA, Jacobus DP, Milhous WK, Skillman DR, Shearer TW: Role of specific cytochrome P450 isoforms in the conversion of phenoxypropoxybiguanide analogs in human liver microsomes to potent antimalarial dihydrotriazines. Drug Metab Dispos. 2008 Feb;36(2):380-5. doi: 10.1124/dmd.106.013920. Epub 2007 Nov 15. [PubMed:18006651 ]
  2. Arfeen M, Patel DS, Abbat S, Taxak N, Bharatam PV: Importance of cytochromes in cyclization reactions: quantum chemical study on a model reaction of proguanil to cycloguanil. J Comput Chem. 2014 Oct 30;35(28):2047-55. doi: 10.1002/jcc.23719. Epub 2014 Sep 5. [PubMed:25196060 ]
Download FileCC01966.sdf