General Information of the Compound
Compound ID
CP0435287
Compound Name
N-benzyl-2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetamide
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Structure
Formula
C23H16Cl4N4O
Molecular Weight
506.22
Canonical SMILES
Clc1ccc(-c2nn(CC(=O)NCc3ccccc3)nc2-c2ccc(Cl)cc2Cl)c(Cl)c1
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InChI
InChI=1S/C23H16Cl4N4O/c24-15-6-8-17(19(26)10-15)22-23(18-9-7-16(25)11-20(18)27)30-31(29-22)13-21(32)28-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,28,32)
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InChIKey
RTOCYQSEVYHQOW-UHFFFAOYSA-N
Physicochemical Property
logP
6.5421
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
59.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 25194977
SID: 57303813
ChEMBL ID
CHEMBL474424
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 = 87 nM
   TI
   LI
   LO
   TS
2
IC50 = 66.9 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