General Information of the Compound
Compound ID
CP0420211
Compound Name
4-(7-methyl-1-propyl-1H-indazol-3-yl)phenol
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Synonyms
4-(7-methyl-1-propyl-1H-indazol-3-yl)phenol
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Structure
Formula
C17H18N2O
Molecular Weight
266.344
Canonical SMILES
CCCn1nc(-c2ccc(O)cc2)c2cccc(C)c12
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InChI
InChI=1S/C17H18N2O/c1-3-11-19-17-12(2)5-4-6-15(17)16(18-19)13-7-9-14(20)10-8-13/h4-10,20H,3,11H2,1-2H3
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InChIKey
KGNRBLHSFFCQIN-UHFFFAOYSA-N
Physicochemical Property
logP
4.12732
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
38.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 135511848
SID: 15491065
ChEMBL ID
CHEMBL222452
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 = 303 nM
   TI
   LI
   LO
   TS
2
IC50 = 40 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 4-(7-methyl-1-propyl-1H-indazol-3-yl)phenol )
Drug Name 4-(7-methyl-1-propyl-1H-indazol-3-yl)phenol
Target(s)
Estrogen receptor (ESR)
Inhibitor