rucaparib metabolite M324   Click here for help

GtoPdb Ligand ID: 13145

Compound class: Synthetic organic
Comment: M324 is the major metabolite of the PARP inhibitor rucaparib. The metabolite has a unique off-target kinase selectivity profile compared to the parent drug, with M324 potently inhibiting PLK2 and GSK3A [1]; neither of these kinases is so potently inhibited by rucaparib. It is suggested that the combined polypharmacology of the two chemical entities at PARP and kinase targets may offer potential clinically-relevant synergy for tumour therapy.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 78.43
Molecular weight 324.31
XLogP 0.65
No. Lipinski's rules broken 0
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Canonical SMILES C1=C(C=CC(=C1)C(=O)O)C2=C3CCNC(=O)C4=CC(=CC(=C34)N2)F
Isomeric SMILES C1CNC(=O)C2=C3C1=C(NC3=CC(=C2)F)C4=CC=C(C=C4)C(=O)O
InChI InChI=1S/C18H13FN2O3/c19-11-7-13-15-12(5-6-20-17(13)22)16(21-14(15)8-11)9-1-3-10(4-2-9)18(23)24/h1-4,7-8,21H,5-6H2,(H,20,22)(H,23,24)
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Compound class Synthetic organic
Database Links Click here for help
CAS Registry No. 1577998-89-0 (source: PubChem)
ChEMBL Ligand CHEMBL5188228
GtoPdb PubChem SID 491299927
PubChem CID 154409547
Search Google for chemical match using the InChIKey KNTCUVWNFYUDDX-UHFFFAOYSA-N
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