General Information of the Compound
Compound ID
CP0424312
Compound Name
3-Benzo[1,3]dioxol-5-yl-1-benzo[1,3]dioxol-5-ylmethyl-5-methoxy-1H-indole-2-carboxylic acid
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Structure
Formula
C25H19NO7
Molecular Weight
445.427
Canonical SMILES
COc1ccc2n(Cc3ccc4OCOc4c3)c(C(O)=O)c(-c3ccc4OCOc4c3)c2c1
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InChI
InChI=1S/C25H19NO7/c1-29-16-4-5-18-17(10-16)23(15-3-7-20-22(9-15)33-13-31-20)24(25(27)28)26(18)11-14-2-6-19-21(8-14)32-12-30-19/h2-10H,11-13H2,1H3,(H,27,28)
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InChIKey
ILZVJSNYGMVWLP-UHFFFAOYSA-N
Physicochemical Property
logP
4.5208
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
88.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 44266655
ChEMBL ID
CHEMBL10523
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2400 nM
   TI
   LI
   LO
   TS
Protein ID: PT01372, Endothelin-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000041 LTK- Mus musculus (Mouse)  1
1
IC50 = 350 nM
   TI
   LI
   LO
   TS