General Information of the Compound
Compound ID
CP0428633
Compound Name
2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)-N-phenylacetamide
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Structure
Formula
C22H14Cl4N4O
Molecular Weight
492.193
Canonical SMILES
Clc1ccc(-c2nn(CC(=O)Nc3ccccc3)nc2-c2ccc(Cl)cc2Cl)c(Cl)c1
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InChI
InChI=1S/C22H14Cl4N4O/c23-13-6-8-16(18(25)10-13)21-22(17-9-7-14(24)11-19(17)26)29-30(28-21)12-20(31)27-15-4-2-1-3-5-15/h1-11H,12H2,(H,27,31)
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InChIKey
OIHLAEIHISDJGA-UHFFFAOYSA-N
Physicochemical Property
logP
6.8644
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
59.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 44571692
SID: 98458813
ChEMBL ID
CHEMBL481543
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 = 136.2 nM
   TI
   LI
   LO
   TS
2
IC50 = 251.1 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