EcoDrugPlus


Synonyms	Avosentan RO 67-0565 RO-67-0565 Ro670565 SPP-301 SPP301
Status
Molecule Category	Free-form
UNII	L94KSX715K
EPA CompTox	DTXSID30183330

Datasets:

Active Pharmaceutical Ingredients

Bioactive chemicals

Agrochemicals

Human Metabolites

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SubStructure

Threshold (%) >= 70


InChI Key	YBWLTKFZAOSWSM-UHFFFAOYSA-N
Smiles	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC
InChI	InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H21N5O5S
Molecular Weight	479.52
AlogP	3.85
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	125.42
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	34.0

Mechanism of Action	Action	Reference
Endothelin receptor ET-A antagonist	ANTAGONIST	PubMed Other

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Endothelin receptor	-	1.4-600	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	1.4-600	-	-	-

Target Conservation


Protein: Endothelin receptor ET-A Description: Endothelin-1 receptor Organism : Homo sapiens P25101 ENSG00000151617

Cross References

Resources	Reference
ChEMBL	CHEMBL3989834
FDA SRS	L94KSX715K
Guide to Pharmacology	8260
PubChem	9912992
SureChEMBL	SCHEMBL2742679
ZINC	ZINC000000602818

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

AVOSENTAN

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References