DARUSENTAN

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Synonyms
Status
Molecule Category Free-form
UNII 33JD57L6RW
EPA CompTox DTXSID1057664

Structure

InChI Key FEJVSJIALLTFRP-LJQANCHMSA-N
Smiles COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChI
InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22N2O6
Molecular Weight 410.43
AlogP 2.92
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 100.0
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 30.0

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
- 0.8-16 - 6-371 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 6-371 -

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 CHEMBL23261
DrugBank DB04883
FDA SRS 33JD57L6RW
Guide to Pharmacology 3508
PubChem 177236
SureChEMBL SCHEMBL795084
ZINC ZINC000003826221
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