General Information of the Compound
Compound ID
CP0454682
Compound Name
naphthalen-1-yl-(2-propan-2-ylbenzimidazol-1-yl)methanone
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Structure
Formula
C21H18N2O
Molecular Weight
314.388
Canonical SMILES
CC(C)c1nc2ccccc2n1C(=O)c1cccc2ccccc12
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InChI
InChI=1S/C21H18N2O/c1-14(2)20-22-18-12-5-6-13-19(18)23(20)21(24)17-11-7-9-15-8-3-4-10-16(15)17/h3-14H,1-2H3
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InChIKey
LCVVPMVFUGNKDK-UHFFFAOYSA-N
Physicochemical Property
logP
5.0014
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
34.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 134137727
ChEMBL ID
CHEMBL3932295
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
2
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 2100 nM
   TI
   LI
   LO
   TS
2
Ki = 500 nM
   TI
   LI
   LO
   TS