General Information of the Compound
Compound ID
CP0501896
Compound Name
(S)-3-[2-(3,4-Dimethoxy-phenyl)-ethoxy]-2-(4,6-dimethyl-pyrimidin-2-yloxy)-3,3-diphenyl-propionic acid
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Synonyms
2-[(4,6-Dimethylpyrimidine-2-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethoxy]-3,3-diphenylpropionic acid
3-[2-(3,4-Dimethoxy-phenyl)-ethoxy]-2-(4,6-dimethyl-pyrimidin-2-yloxy)-3,3-diphenyl-propionic acid
3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
AC1O5FKI
BDBM50079417
CHEMBL102405
L017653
LU302872
SCHEMBL3894792
lu224332
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Structure
Formula
C31H32N2O6
Molecular Weight
528.605
Canonical SMILES
COc1ccc(CCOC([C@H](Oc2nc(C)cc(C)n2)C(O)=O)(c2ccccc2)c2ccccc2)cc1OC
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InChI
InChI=1S/C31H32N2O6/c1-21-19-22(2)33-30(32-21)39-28(29(34)35)31(24-11-7-5-8-12-24,25-13-9-6-10-14-25)38-18-17-23-15-16-26(36-3)27(20-23)37-4/h5-16,19-20,28H,17-18H2,1-4H3,(H,34,35)/t28-/m1/s1
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InChIKey
CLSJNXXMIVKULC-MUUNZHRXSA-N
Physicochemical Property
logP
5.14574
Rotatable Bonds
12
Heavy Atom Count
39
Polar Areas
100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
39

"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: 9893800
SID: 14934318
ChEMBL ID
CHEMBL316735
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
Ki = 4.75 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
Ki = 2.15 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( LU302872 )
Drug Name LU302872
Target(s)
Endothelin B receptor (EDNRB)
 Target Info 
Antagonist
Endothelin A receptor (EDNRA)
 Target Info 
Antagonist