General Information of the Compound
Compound ID
CP0860854
Compound Name
3-Methoxy-4'-((6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-methyl)biphenyl-4-ol
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Structure
Formula
C25H27NO4
Molecular Weight
405.494
Canonical SMILES
COc1cc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)ccc1O
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InChI
InChI=1S/C25H27NO4/c1-28-23-12-19(8-9-22(23)27)18-6-4-17(5-7-18)15-26-11-10-20-13-24(29-2)25(30-3)14-21(20)16-26/h4-9,12-14,27H,10-11,15-16H2,1-3H3
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InChIKey
HAGFGARLYAPFHE-UHFFFAOYSA-N
Physicochemical Property
logP
4.6433
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
51.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 145979502
ChEMBL ID
CHEMBL4281839
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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
EC50 = 2000 nM
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