TEZOSENTAN

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Search structure


Synonyms	ACT-050089 Ro 61-0612 Ro-610612 Tezosentan Veletri
Status
Molecule Category	UNKNOWN
UNII	64J9J55263
EPA CompTox	DTXSID20170956


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

Structure


InChI Key	TUYWTLTWNJOZNY-UHFFFAOYSA-N
Smiles	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1OCCO
InChI	InChI=1S/C27H27N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H,30,31,34)(H,32,33,35,36)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C27H27N9O6S
Molecular Weight	605.64
AlogP	3.21
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	200.11
Molecular species	ACID
Aromatic Rings	5.0
Heavy Atoms	43.0

Bioactivity

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


Protein: Endothelin receptor ET-B Description: Endothelin receptor type B Organism : Homo sapiens P24530 ENSG00000136160











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

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	-	18-23	-	-	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [125I]ET-1 from Endothelin A receptor	None	23.0 nM
Displacement of radioligand from ETB receptor in human placenta cell membranes	Homo sapiens	21.0 nM
Displacement of 125I-ET1 from ETA receptor (unknown origin) expressed in CHO cells	Homo sapiens	18.0 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL61780
DrugBank	DB06558
FDA SRS	64J9J55263
PubChem	151174
SureChEMBL	SCHEMBL4524
ZINC	ZINC000003954692

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).