RALINEPAG

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Search structure


Synonyms	APD-811 APD811 Ralinepag
Status
Molecule Category	UNKNOWN
UNII	CQY12ZJN6E


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

Structure


InChI Key	NPDKXVKJRHPDQT-IYARVYRRSA-N
Smiles	O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1
InChI	InChI=1S/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27)/t17-,18-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H26ClNO5
Molecular Weight	431.92
AlogP	5.52
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	76.07
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	30.0

Bioactivity

Mechanism of Action	Action	Reference
Prostanoid IP receptor agonist	AGONIST	Other


Protein: Prostanoid IP receptor Description: Prostacyclin receptor Organism : Homo sapiens P43119 ENSG00000160013

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	530	38	-	143	-

Assay Description	Organism	Bioactivity	Reference
Agonist activity at human recombinant prostacyclin receptor expressed in CHO-K1 cells assessed as induction of cAMP accumulation incubated for 1 hr by HTRF assay	Homo sapiens	2.7 nM
Inhibition of ADP-induced platelet aggregation in human platelet rich plasma pre-incubated for 1 min before ADP addition and measured 3 mins post ADP addition by aggregometry	Homo sapiens	10.5 nM
Agonist activity at recombinant rat IP receptor expressed in CHO-K1 cells assessed as increase in intracellular cAMP level after 1 hr incubation by HTRF method	Rattus norvegicus	530.0 nM
Agonist activity at recombinant human IP receptor expressed in CHO-K1 cells assessed as increase in intracellular cAMP level after 1 hr incubation by HTRF method	Homo sapiens	8.5 nM
Agonist activity at recombinant human DP1 receptor expressed in CHO-K1 cells assessed as increase in intracellular cAMP level after 1 hr incubation by HTRF method	Homo sapiens	850.0 nM
Agonist activity at IP receptor in human primary platelets assessed as inhibition of ADP-induced platelet aggregation	Homo sapiens	38.0 nM
Displacement of [3H]-iloprost from recombinant human IP receptor expressed in CHO-K1 cell membranes incubated for 1 hr by top count scintillation counting method	Homo sapiens	3.0 nM
Displacement of [3H]-PGE2 from recombinant human EP2 receptor expressed in HEK293 cell membranes incubated for 1 hr	Homo sapiens	610.0 nM
Displacement of [3H]-PGE2 from recombinant human EP3v6 receptor expressed in HEK293 cell membranes incubated for 1 hr by top count scintillation counting method	Homo sapiens	143.0 nM
Displacement of [3H]-PGE2 from recombinant human EP4 receptor expressed in rat chem-1 cell membranes incubated for 1 hr	Homo sapiens	678.0 nM
Displacement of [3H]-iloprost from recombinant rat IP receptor expressed in CHO-K1 cell membranes incubated for 1 hr by top count scintillation counting method	Rattus norvegicus	76.0 nM
Displacement of [3H]-iloprost from recombinant dog IP receptor expressed in CHO-K1 cell membranes incubated for 1 hr by top count scintillation counting method	Canis lupus familiaris	256.0 nM
Displacement of [3H]-iloprost from recombinant monkey IP receptor expressed in CHO-K1 cell membranes incubated for 1 hr by top count scintillation counting method	Macaca mulatta	1.2 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3301604
DrugBank	DB12462
FDA SRS	CQY12ZJN6E
PubChem	44219292
SureChEMBL	SCHEMBL1118504

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).