General Information of the Compound
Compound ID
CP0230625
Compound Name
[4-[(4-fluorophenyl)methyl-methylamino]phenyl]-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]methanone
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Structure
Formula
C30H24FNO3
Molecular Weight
465.524
Canonical SMILES
COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(cc1)N(C)Cc1ccc(F)cc1
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InChI
InChI=1S/C30H24FNO3/c1-32(19-20-7-13-23(31)14-8-20)24-15-9-21(10-16-24)29(33)28-26-5-3-4-6-27(26)35-30(28)22-11-17-25(34-2)18-12-22/h3-18H,19H2,1-2H3
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InChIKey
NOABCFYISQQXOS-UHFFFAOYSA-N
Physicochemical Property
logP
7.1149
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
42.68
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 155545892
ChEMBL ID
CHEMBL4530405
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 = 80 nM
   TI
   LI
   LO
   TS
2
Ki = 20 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 = 10 nM
   TI
   LI
   LO
   TS
2
Ki = 2.7 nM
   TI
   LI
   LO
   TS