General Information of the Compound
Compound ID
CP0441762
Compound Name
1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
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Structure
Formula
C26H29N3O
Molecular Weight
399.538
Canonical SMILES
CN1CCN(CC1)c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccccc1
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InChI
InChI=1S/C26H29N3O/c1-27-15-17-28(18-16-27)22-9-7-20(8-10-22)26-25-12-11-24(30)19-21(25)13-14-29(26)23-5-3-2-4-6-23/h2-12,19,26,30H,13-18H2,1H3
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InChIKey
DGNQTZLLWXMKLT-UHFFFAOYSA-N
Physicochemical Property
logP
4.2961
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
29.95
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 11406904
SID: 16502549
ChEMBL ID
CHEMBL427533
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
CL000017 HeLa Homo sapiens (Human)  2
1
IC50 = 55 nM
   TI
   LI
   LO
   TS
2
IC50 = 185 nM
   TI
   LI
   LO
   TS
Protein ID: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  2
1
IC50 = 180 nM
   TI
   LI
   LO
   TS
2
IC50 = 428 nM
   TI
   LI
   LO
   TS