General Information of the Compound
Compound ID
CP0460917
Compound Name
1-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-3-phenylurea
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Structure
Formula
C31H31N3O3
Molecular Weight
493.607
Canonical SMILES
COc1cc2CCN(Cc3ccc(cc3)-c3ccc(NC(=O)Nc4ccccc4)cc3)Cc2cc1OC
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InChI
InChI=1S/C31H31N3O3/c1-36-29-18-25-16-17-34(21-26(25)19-30(29)37-2)20-22-8-10-23(11-9-22)24-12-14-28(15-13-24)33-31(35)32-27-6-4-3-5-7-27/h3-15,18-19H,16-17,20-21H2,1-2H3,(H2,32,33,35)
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InChIKey
WETHSURQQQUTLN-UHFFFAOYSA-N
Physicochemical Property
logP
6.5731
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
62.83
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
37

"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: 155569706
ChEMBL ID
CHEMBL4593615
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 = 980 nM
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