EcoDrugPlus


Synonyms	ACT-132577 Act-132577 Aprocitentan Macitentan metabolite m6
Status
Molecule Category	Free-form
UNII	MZI81HV01P


InChI Key	DKULOVKANLVDEA-UHFFFAOYSA-N
Smiles	NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChI	InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)

Property Name	Value
Molecular Formula	C16H14Br2N6O4S
Molecular Weight	546.2
AlogP	2.53
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	142.21
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

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

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	-	3.4-987	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	3.4-987	-	-	-

Resources	Reference
ChEBI	76609
ChEMBL	CHEMBL2165326
DrugBank	DB15059
FDA SRS	MZI81HV01P
Guide to Pharmacology	10070
PubChem	25099191
SureChEMBL	SCHEMBL3646065
ZINC	ZINC000095553608

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

APROCITENTAN

Structure

Physicochemical Descriptors

Pharmacology

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