General Information of the Compound
Compound ID
CP0430244
Compound Name
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
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Synonyms
1103522-45-7
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
ACT 132577
ACT-132577
AKOS028114466
Aprocitentan
BC600808
BDBM50395672
CHEBI:76609
CHEMBL2165326
CS-2687
Despropyl Macitentan
HY-15895
MZI81HV01P
Macitentan metabolite
N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfuric diamide
SCHEMBL3646065
UNII-MZI81HV01P
ZINC95553608
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Structure
Formula
C16H14Br2N6O4S
Molecular Weight
546.201
Canonical SMILES
NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
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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)
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InChIKey
DKULOVKANLVDEA-UHFFFAOYSA-N
CAS
1103522-45-7
Physicochemical Property
logP
2.5318
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
142.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 25099191
SID: 56418860
ChEMBL ID
CHEMBL2165326
DrugBank ID
DB15059
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01783, Endothelin receptor type B
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 987 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01372, Endothelin-1 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 3.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Aprocitentan )
Drug Name Aprocitentan
Company Idorsia Pharmaceuticals Allschwil, Switzerland Janssen Biotech Horsham, PA
Indication
Hypertension
Phase 2