APROCITENTAN

Search structure
Synonyms:
Status: Approved (2024)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: MZI81HV01P

Structure
InChI Key DKULOVKANLVDEA-UHFFFAOYSA-N
Smile NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChI
InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14Br2N6O4S
Molecular Weight 546.2
AlogP 2.53
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 142.21
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Endothelin receptor, ET-A/ET-B antagonist Other 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
- 3-3 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hypertension 3 D006973 ClinicalTrials
Essential Hypertension 2 D000075222 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials

Cross References

Resources Reference
ChEBI 76609
ChEMBL CHEMBL2165326
DrugBank DB15059
FDA SRS MZI81HV01P
Guide to Pharmacology 10070
PubChem 25099191
SureChEMBL SCHEMBL3646065
ZINC ZINC000095553608
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