aprocitentan   Click here for help

GtoPdb Ligand ID: 10070

Synonyms: ACT-132577
Compound class: Synthetic organic
Comment: Endothelin receptor antagonist and a pharmacologically active metabolite of macitentan.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 150.59
Molecular weight 543.92
XLogP 2.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Brc1ccc(cc1)c1c(OCCOc2ncc(cn2)Br)ncnc1NS(=O)(=O)N
Isomeric SMILES Brc1ccc(cc1)c1c(OCCOc2ncc(cn2)Br)ncnc1NS(=O)(=O)N
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)
InChI Key DKULOVKANLVDEA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
Synonyms Click here for help
ACT-132577
Database Links Click here for help
CAS Registry No. 1103522-45-7
GtoPdb PubChem SID 375973257
PubChem CID 25099191
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