ENRASENTAN

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Synonyms
Status
Molecule Category Free-form
UNII QG16H8A6ZH
EPA CompTox DTXSID50168260

Structure

InChI Key GLCKXJLCYIJMRB-UPRLRBBYSA-N
Smiles CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCCO)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChI
InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H30O8
Molecular Weight 506.55
AlogP 4.56
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 103.68
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Endothelin receptor ET-A antagonist ANTAGONIST 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
- - - 1.1-111 -

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

Cross References

Resources Reference
ChEBI 156258
ChEMBL CHEMBL431651
DrugBank DB06460
FDA SRS QG16H8A6ZH
PubChem 178103
SureChEMBL SCHEMBL1649828
ZINC ZINC000003825437
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