BI-671800

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Search structure


Synonyms	Actimis BI 671800 Bi 671800 Bi-671800
Status
Molecule Category	UNKNOWN
UNII	721F767LHB


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

Structure


InChI Key	XEOSTBFUCNZKGS-UHFFFAOYSA-N
Smiles	CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O
InChI	InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H26F3N5O3
Molecular Weight	501.51
AlogP	4.1
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	98.66
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	36.0

Bioactivity

Mechanism of Action	Action	Reference
G protein-coupled receptor 44 antagonist	ANTAGONIST	PubMed PubMed


Protein: G protein-coupled receptor 44 Description: Prostaglandin D2 receptor 2 Organism : Homo sapiens Q9Y5Y4 ENSG00000183134

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Prostanoid receptor	-	42-744	-	-	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]PGD2 from human prostaglandin D2 receptor	Homo sapiens	42.0 nM
Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of human serum albumin	Homo sapiens	744.0 nM
Inhibition of eosinophil degranulation in human whole blood assessed as change in morphology after 4 mins using flow cytometry by leukocyte shape change assay	Homo sapiens	744.0 nM
Antagonist activity at CRTH2 in human eosinophils assessed as inhibition of PGD2-induced shape change by gated autofluorescence forward scatter analysis	Homo sapiens	626.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL551813
DrugBank	DB12524
FDA SRS	721F767LHB
PubChem	45270144
SureChEMBL	SCHEMBL525024
ZINC	ZINC000006717478

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).