NEBENTAN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII IJ670B0H4A
EPA CompTox DTXSID50193350

Structure

InChI Key LONWRQOYFPYMQD-DTQAZKPQSA-N
Smiles COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC
InChI
InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21N5O5S
Molecular Weight 491.53
AlogP 4.16
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 125.42
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

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

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL2107760
FDA SRS IJ670B0H4A
PubChem 9957262
SureChEMBL SCHEMBL5272291
CONTENTS