General Information of the Compound
Compound ID
CP0404806
Compound Name
1-{4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl}-2-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
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Structure
Formula
C29H33N3O2
Molecular Weight
455.602
Canonical SMILES
Oc1cccc(c1)N1CCc2cc(O)ccc2C1c1ccc(cc1)N1CCN(CC2CC2)CC1
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InChI
InChI=1S/C29H33N3O2/c33-26-3-1-2-25(19-26)32-13-12-23-18-27(34)10-11-28(23)29(32)22-6-8-24(9-7-22)31-16-14-30(15-17-31)20-21-4-5-21/h1-3,6-11,18-19,21,29,33-34H,4-5,12-17,20H2
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InChIKey
RKEFNNDFHCTSIV-UHFFFAOYSA-N
Physicochemical Property
logP
4.7819
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
50.18
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 11751440
SID: 16859106
ChEMBL ID
CHEMBL191711
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)  1
1
IC50 = 122 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)  1
1
IC50 = 1370 nM
   TI
   LI
   LO
   TS