General Information of the Compound
Compound ID
CP0437243
Compound Name
4-[6-hydroxy-1-(4-methylphenyl)-1H-indazol-3-yl]benzene-1,3-diol
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Structure
Formula
C20H16N2O3
Molecular Weight
332.359
Canonical SMILES
Cc1ccc(cc1)-n1nc(-c2ccc(O)cc2O)c2ccc(O)cc12
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InChI
InChI=1S/C20H16N2O3/c1-12-2-4-13(5-3-12)22-18-10-14(23)6-8-16(18)20(21-22)17-9-7-15(24)11-19(17)25/h2-11,23-25H,1H3
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InChIKey
FNMXQCQMYOCDSW-UHFFFAOYSA-N
Physicochemical Property
logP
4.11772
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
78.51
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 135511945
SID: 15495345
ChEMBL ID
CHEMBL426897
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: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000622 HAECT-1 Homo sapiens (Human)  2
1
EC50 = 149 nM
   TI
   LI
   LO
   TS
2
IC50 = 40 nM
   TI
   LI
   LO
   TS