General Information of the Compound
Compound ID
CP0444807
Compound Name
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-(2,5-difluorobenzyl)acetamide
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Structure
Formula
C23H14Cl4F2N4O
Molecular Weight
542.2
Canonical SMILES
Fc1ccc(F)c(CNC(=O)Cn2nc(c(n2)-c2ccc(Cl)cc2Cl)-c2ccc(Cl)cc2Cl)c1
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InChI
InChI=1S/C23H14Cl4F2N4O/c24-13-1-4-16(18(26)8-13)22-23(17-5-2-14(25)9-19(17)27)32-33(31-22)11-21(34)30-10-12-7-15(28)3-6-20(12)29/h1-9H,10-11H2,(H,30,34)
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InChIKey
GIBDUBNVECNSLR-UHFFFAOYSA-N
Physicochemical Property
logP
6.8203
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
59.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 25195000
SID: 57303842
ChEMBL ID
CHEMBL521084
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
EC50 = 22 nM
   TI
   LI
   LO
   TS
2
IC50 = 22.6 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)  1
1
IC50 > 10 nM
   TI
   LI
   LO
   TS