FLUZOPARIB


Synonyms	Fluzoparib Fuzuloparib Fuzuopali HS-10160 HS10160 SHR-3162 SHR3162 Shr3162
Status
Molecule Category	UNKNOWN
UNII	TWF0ML1CK8


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	XJGXCBHXFWBOTN-UHFFFAOYSA-N
Smiles	O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1
InChI	InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H16F4N6O2
Molecular Weight	472.4
AlogP	2.92
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	96.77
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	34.0

Assay Description	Organism	Bioactivity	Reference
HTF Homologous PARP Inhibition Assay: The tested compounds were dissolved in dimethylsulfoxide and then diluted with 1x buffer to the concentration desired in the experiment. 25 uL of a 200 nM NAD+ solution was added to a 96-well round bottomed plate, followed by the addition of 1 uL of tested compounds solution, and the control of replicate wells were installed. Then 25 uL of the reaction mixture containing DNA, PARP enzyme and reaction buffer was added into each well. After incubating for 30 minutes at room temperature, 50 uL of cycling reaction mixture was added into each well and incubated in the dark at room temperature for 15 to 40 minutes. Then 50 uL of stop solution was added into each well and the fluorescence values of each well were read on an ELISA (Ex544 nm, Em590 nm).	None	10.2 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3930624
DrugBank	DB15637
FDA SRS	TWF0ML1CK8
PubChem	56649297
SureChEMBL	SCHEMBL10025553

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).