General Information of the Compound
Compound ID
CP0222934
Compound Name
[4-[(3,5-difluorophenyl)methylamino]phenyl]-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]methanone
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Structure
Formula
C29H21F2NO3
Molecular Weight
469.487
Canonical SMILES
COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(NCc2cc(F)cc(F)c2)cc1
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InChI
InChI=1S/C29H21F2NO3/c1-34-24-12-8-20(9-13-24)29-27(25-4-2-3-5-26(25)35-29)28(33)19-6-10-23(11-7-19)32-17-18-14-21(30)16-22(31)15-18/h2-16,32H,17H2,1H3
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InChIKey
PSWUOSREFSNAIT-UHFFFAOYSA-N
Physicochemical Property
logP
7.2297
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
51.47
Hydrogen Bond Donor Count
1
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: 155536420
ChEMBL ID
CHEMBL4473103
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 = 1150 nM
   TI
   LI
   LO
   TS
2
Ki = 300 nM
   TI
   LI
   LO
   TS