RUCAPARIB

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Synonyms
Status
Molecule Category Free-form
ATC L01XK03
UNII 8237F3U7EH
EPA CompTox DTXSID10182563

Structure

InChI Key HMABYWSNWIZPAG-UHFFFAOYSA-N
Smiles CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChI
InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18FN3O
Molecular Weight 323.37
AlogP 2.98
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 56.92
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Mechanism of Action Action Reference
PARP 1, 2 and 3 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
4.69-17 0.5-891.25 - 0.7-1.4 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
4.69-609 0.5-891.25 - 0.7-1.4 20.62-95

Target Conservation

Protein: PARP 1, 2 and 3
Description: Poly [ADP-ribose] polymerase 1
Organism : Homo sapiens
P09874 ENSG00000143799
Protein: PARP 1, 2 and 3
Description: Poly [ADP-ribose] polymerase 2
Organism : Homo sapiens
Q9UGN5 ENSG00000129484
Protein: PARP 1, 2 and 3
Description: Protein mono-ADP-ribosyltransferase PARP3
Organism : Homo sapiens
Q9Y6F1 ENSG00000041880

Cross References

Resources Reference
ChEBI 134689
ChEMBL CHEMBL1173055
DrugBank DB12332
DrugCentral 5203
FDA SRS 8237F3U7EH
Guide to Pharmacology 7736
PDB RPB
PharmGKB PA166163418
PubChem 9931954
SureChEMBL SCHEMBL844585
ZINC ZINC000000025958
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