GIRIPLADIB


Synonyms	Giripladib PLA-695
Status
Molecule Category	UNKNOWN
UNII	1W10Q5H7WD
EPA CompTox	DTXSID00471130


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

Structure


InChI Key	NHHBNHIPCSPSHQ-UHFFFAOYSA-N
Smiles	O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3C(F)(F)F)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChI	InChI=1S/C41H36ClF3N2O4S/c42-33-22-23-37-35(26-33)34(16-9-10-28-18-20-31(21-19-28)40(48)49)38(47(37)39(29-11-3-1-4-12-29)30-13-5-2-6-14-30)24-25-46-52(50,51)27-32-15-7-8-17-36(32)41(43,44)45/h1-8,11-15,17-23,26,39,46H,9-10,16,24-25,27H2,(H,48,49)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C41H36ClF3N2O4S
Molecular Weight	745.26
AlogP	9.49
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	88.4
Molecular species	ACID
Aromatic Rings	6.0
Heavy Atoms	52.0

Bioactivity

Mechanism of Action	Action	Reference
Cytosolic phospholipase A2 inhibitor	INHIBITOR	PubMed

Cross References

Resources	Reference
ChEMBL	CHEMBL2104969
DrugBank	DB15426
FDA SRS	1W10Q5H7WD
PubChem	11721842
SureChEMBL	SCHEMBL2885811
ZINC	ZINC000085537113

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).