Ibrutinib metabolite PCI-45773 (M35)
- InChIKey: HJAGSCLKIGHKCE-QGZVFWFLSA-N
- InChI: InChI=1S/C25H24N6O3/c1-2-21(33)30-13-3-4-17(14-30)31-25-22(24(26)27-15-28-25)23(29-31)16-5-9-19(10-6-16)34-20-11-7-18(32)8-12-20/h2,5-12,15,17,32H,1,3-4,13-14H2,(H2,26,27,28)/t17-/m1/s1
- SMILES: C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=C(C=C5)O)N
- Exact Mass: 456.19099
- Molecular Formula: C25H24N6O3
-
Compound CID:
169501890
169501890
Hidden Reactions Filter
Some biological reactions link very small precursors (e.g. CO₂, acetate) to much larger products.
These reactions are correct, but they can create unrealistic shortest paths and connect otherwise separate parts of the graph.
To keep the overview readable, FAIR-TPs hides six such reactions where a <60 Da precursor leads to a >300 Da product in the visualisations.
You can have all these paths in the download output.
You can have all these paths in the download output.
Hidden reaction pairs (precursor → product):
- Acetate → N-(2-benzoyl-4-chlorophenyl)-2-acetamidoacetamide
- Acetate → N-(2-benzoyl-4-chlorophenyl)-2-acetamido-n-methylacetamide
- Carbon dioxide → Formylmethanofuran
- Acrolein → Chembl3706542
- Ethylene oxide → Acetyl-coa
- Formaldehyde → S-hydroxymethylglutathione
Note: In the graph output, up to 100 compounds are displayed for faster visualization. For the full output, please use the export files.
Click on a node or edge to see details here.