General Information of the Compound
Compound ID
CP0860850
Compound Name
4'-((6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-methyl)-3-aminobiphenyl-4-ol
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Structure
Formula
C24H26N2O3
Molecular Weight
390.483
Canonical SMILES
COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)c(N)c3)cc1)CC2
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InChI
InChI=1S/C24H26N2O3/c1-28-23-12-19-9-10-26(15-20(19)13-24(23)29-2)14-16-3-5-17(6-4-16)18-7-8-22(27)21(25)11-18/h3-8,11-13,27H,9-10,14-15,25H2,1-2H3
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InChIKey
HHXSVAFZPVIUJA-UHFFFAOYSA-N
Physicochemical Property
logP
4.2169
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
67.95
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 145979902
ChEMBL ID
CHEMBL4280711
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 = 6900 nM
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