EcoDrugPlus


Synonyms	Ebopiprant OBE-022 OBE022 Obe022
Status
Molecule Category	Free-form
UNII	Z1AVZ44TEJ

Synonyms

Ebopiprant

OBE-022

OBE022

Obe022

Status

Molecule Category

Free-form

UNII

Z1AVZ44TEJ


InChI Key	UUIBKACUTXYSAK-YCVJPRETSA-N
Smiles	CC(C)[C@H](N)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1
InChI	InChI=1S/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/t26-,27-,29-/m0/s1

InChI Key

UUIBKACUTXYSAK-YCVJPRETSA-N

Smiles

CC(C)[C@H](N)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1

InChI

InChI=1S/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/t26-,27-,29-/m0/s1

Property Name	Value
Molecular Formula	C30H34FN3O5S2
Molecular Weight	599.75
AlogP	4.33
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	118.8
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C30H34FN3O5S2

Molecular Weight

599.75

AlogP

4.33

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

118.8

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

41.0

Resources	Reference
ChEMBL	CHEMBL3975522
DrugBank	DB16147
FDA SRS	Z1AVZ44TEJ
PubChem	122522051
SureChEMBL	SCHEMBL18055682

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

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

EBOPIPRANT

Structure

Physicochemical Descriptors

Cross References