TEZOSENTAN

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Synonyms
Status
Molecule Category Free-form
UNII 64J9J55263
EPA CompTox DTXSID20170956

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

Pharmacology

Mechanism of Action Action Reference
Endothelin receptor ET-A antagonist ANTAGONIST PubMed 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
- 18-23 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 18-21 - - -

Target Conservation

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

Related Entries

Cross References

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