General Information of the Compound
Compound ID
CP0505612
Compound Name
4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL
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Synonyms
4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL
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Structure
Formula
C13H10N2O3
Molecular Weight
242.234
Canonical SMILES
Oc1ccc(-c2n[nH]c3cc(O)ccc23)c(O)c1
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InChI
InChI=1S/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15)
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InChIKey
WLDZDEMGKFWJNR-UHFFFAOYSA-N
Physicochemical Property
logP
2.3467
Rotatable Bonds
1
Heavy Atom Count
18
Polar Areas
89.37
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
18

"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: 135566322
ChEMBL ID
CHEMBL223026
DrugBank ID
DB08048
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 = 298 nM
   TI
   LI
   LO
   TS
2
IC50 = 48 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL )
Drug Name 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL
Target(s)
Estrogen receptor (ESR)
Inhibitor