EcoDrugPlus


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

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Human Metabolites

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SubStructure

Threshold (%) >= 70


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

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

Target Conservation


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

Cross References

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

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SIMENEPAG ISOPROPYL

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References