General Information of the Compound
Compound ID
CP0540416
Compound Name
6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]naphthalen-1-ol
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Structure
Formula
C28H26N4O2
Molecular Weight
450.542
Canonical SMILES
CN(C)CCOc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc2c(O)cccc2c1
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InChI
InChI=1S/C28H26N4O2/c1-32(2)16-17-34-23-9-6-20(7-10-23)28-30-26(19-12-14-29-15-13-19)27(31-28)22-8-11-24-21(18-22)4-3-5-25(24)33/h3-15,18,33H,16-17H2,1-2H3,(H,30,31)
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InChIKey
YWRJKORZQLKNOF-UHFFFAOYSA-N
Physicochemical Property
logP
5.6049
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
74.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 71525021
SID: 163518126
ChEMBL ID
CHEMBL2336826
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: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 9 nM
   TI
   LI
   LO
   TS
CL000252 WM266-4 Homo sapiens (Human)  1
1
IC50 = 390 nM
   TI
   LI
   LO
   TS