General Information of the Compound
Compound ID
CP0384520
Compound Name
3-(3-Benzyl-6-methoxynaphthalen-2-yl)5-methoxypyridine
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Structure
Formula
C24H21NO2
Molecular Weight
355.437
Canonical SMILES
COc1cncc(c1)-c1cc2ccc(OC)cc2cc1Cc1ccccc1
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InChI
InChI=1S/C24H21NO2/c1-26-22-9-8-18-14-24(21-13-23(27-2)16-25-15-21)20(11-19(18)12-22)10-17-6-4-3-5-7-17/h3-9,11-16H,10H2,1-2H3
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InChIKey
UGPYCDBPIUIBHR-UHFFFAOYSA-N
Physicochemical Property
logP
5.5098
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
31.35
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 25131165
SID: 56455922
ChEMBL ID
CHEMBL495333
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: PT03119, Cytochrome P450 11B1, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2936 nM
   TI
   LI
   LO
   TS
Protein ID: PT03120, Cytochrome P450 11B2, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 = 24 nM
   TI
   LI
   LO
   TS