Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR4680)
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 Hypertension [ICD11: BA00-BA04] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 546.2 Topological Polar Surface Area 151
Heavy Atom Count 29 Rotatable Bond Count 8
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
25099191
ChEBI ID
CHEBI:76609
CAS Number
1103522-45-7
TTD Drug ID
D0QG1B
Formula
C16H14Br2N6O4S
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
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Aprocitentan M1 PDM009553 N. A. Oxidation - Oxidation of pyrimidine 1 Human
Aprocitentan M2 PDM009554 N. A. Oxidation - Oxidation of pyrimidine 1 Human
Aprocitentan M3 PDM009555 N. A. Oxidation - Oxidation of pyrimidine 1 Human
References
1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)

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