General Information of the Compound
Compound ID
CP0384527
Compound Name
4-[3-(4-Methoxybenzyl)naphthalen-2-yl]isoquinoline
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Structure
Formula
C27H21NO
Molecular Weight
375.471
Canonical SMILES
COc1ccc(Cc2cc3ccccc3cc2-c2cncc3ccccc23)cc1
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InChI
InChI=1S/C27H21NO/c1-29-24-12-10-19(11-13-24)14-23-15-20-6-2-3-7-21(20)16-26(23)27-18-28-17-22-8-4-5-9-25(22)27/h2-13,15-18H,14H2,1H3
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InChIKey
IBJILWXERUCTCJ-UHFFFAOYSA-N
Physicochemical Property
logP
6.6544
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
22.12
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
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: 25129123
SID: 56453433
ChEMBL ID
CHEMBL522860
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 = 785 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 = 3 nM
   TI
   LI
   LO
   TS