Details of the Drug

General Information of Drug (ID: DMEJICQ)

Drug Name

Aprocitentan

Synonyms

ACT-132577; UNII-MZI81HV01P; 1103522-45-7; Despropyl Macitentan; MZI81HV01P; CHEMBL2165326; CHEBI:76609; Macitentan metabolite; ACT 132577; SCHEMBL3646065; ZINC95553608; BDBM50395672; AKOS028114466; CS-2687; HY-15895; BC600808; 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine; N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfuric diamide

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Phase 2	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

546.2

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C16H14Br2N6O4S
IUPAC Name: 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
Canonical SMILES: C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br
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)
InChIKey: DKULOVKANLVDEA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25099191
ChEBI ID: CHEBI:76609
CAS Number: 1103522-45-7
UNII: MZI81HV01P
DrugBank ID: DB15059
TTD ID: D0QG1B

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endothelin receptor (EDNR)	TTCV6O0	NOUNIPROTAC	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)