General Information of the Compound
Compound ID
CP0853532
Compound Name
Sodium salt (Z)-2-benzo[1,3]dioxol-5-yl-4-(4-methoxy-phenyl)-4-oxo-3-(3,4,5-trimethoxy-benzyl)-but-2-enoate
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Synonyms
162412-70-6
CCG-222505
CHEMBL25438
DTXSID80635455
GTPL999
HMS3263B04
LS-34623
NCGC00261886-01
P-305
PD-156707
PD-156707, &gt
PD156707
Sodium (2Z)-2-(2H-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
Sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoateTox21_501201
sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
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Structure
Formula
C28H25NaO9
Molecular Weight
528.489
Canonical SMILES
COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
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InChI
InChI=1S/C28H26O9.Na/c1-32-19-8-5-17(6-9-19)26(29)20(11-16-12-23(33-2)27(35-4)24(13-16)34-3)25(28(30)31)18-7-10-21-22(14-18)37-15-36-21;/h5-10,12-14H,11,15H2,1-4H3,(H,30,31);/q;+1/p-1/b25-20-;
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InChIKey
ZLHQEGFYBMZQGM-RKVLWQGQSA-M
Physicochemical Property
logP
0.0828
Rotatable Bonds
10
Heavy Atom Count
38
Polar Areas
112.58
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
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: 23670447
SID: 14836605
ChEMBL ID
CHEMBL25438
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 = 139 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 = 0.17 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PD156707 )
Drug Name PD156707
Target(s)
Endothelin A receptor (EDNRA)
 Target Info 
Antagonist