General Information of the Compound
Compound ID
CP0448640
Compound Name
2-(4-Methoxy-6-methyl-pyrimidin-2-yloxy)-3-[2-(4-methoxy-phenyl)-ethoxy]-3,3-diphenyl-propionic acid
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Structure
Formula
C30H30N2O6
Molecular Weight
514.578
Canonical SMILES
COc1ccc(CCOC(C(Oc2nc(C)cc(OC)n2)C(O)=O)(c2ccccc2)c2ccccc2)cc1
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InChI
InChI=1S/C30H30N2O6/c1-21-20-26(36-3)32-29(31-21)38-27(28(33)34)30(23-10-6-4-7-11-23,24-12-8-5-9-13-24)37-19-18-22-14-16-25(35-2)17-15-22/h4-17,20,27H,18-19H2,1-3H3,(H,33,34)
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InChIKey
PYQNCKSTTLEMCS-UHFFFAOYSA-N
Physicochemical Property
logP
4.83732
Rotatable Bonds
12
Heavy Atom Count
38
Polar Areas
100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 11799974
SID: 16913419
ChEMBL ID
CHEMBL102307
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 23.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT01372, Endothelin-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1.95 nM
   TI
   LI
   LO
   TS