SIMENEPAG ISOPROPYL


Synonyms	AGN-210669 Simenepag isopropyl
Status
Molecule Category	UNKNOWN
UNII	8908HU0G4K


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

Structure


InChI Key	MSIIJNOQQWRTFC-GGAORHGYSA-N
Smiles	CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)OC(C)C)s2)cc1
InChI	InChI=1S/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3/t21-,23+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H35NO5S
Molecular Weight	473.64
AlogP	5.64
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	76.07
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	33.0

Bioactivity

Mechanism of Action	Action	Reference
Prostanoid EP2 receptor agonist	AGONIST	Other PubMed


Protein: Prostanoid EP2 receptor Description: Prostaglandin E2 receptor EP2 subtype Organism : Homo sapiens P43116 ENSG00000125384

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL2105710
DrugBank	DB12977
FDA SRS	8908HU0G4K
PubChem	46902081
SureChEMBL	SCHEMBL1398317
ZINC	ZINC000036486826

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).