General Information of the Compound
Compound ID
CP0506308
Compound Name
4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-bromophenyl)-1-(2-chlorophenyl)-N-(1-(2,4-dichlorophenyl)ethyl)-1H-pyrazole-3-carboxamide
    Show/Hide
Structure
Formula
C27H20BrCl3N6O
Molecular Weight
630.761
Canonical SMILES
Cc1cc(Cl)cc(Cl)c1CNC(=O)c1nn(c(c1Cn1cncn1)-c1ccc(Br)cc1)-c1ccccc1Cl
    Show/Hide
InChI
InChI=1S/C27H20BrCl3N6O/c1-16-10-19(29)11-23(31)20(16)12-33-27(38)25-21(13-36-15-32-14-34-36)26(17-6-8-18(28)9-7-17)37(35-25)24-5-3-2-4-22(24)30/h2-11,14-15H,12-13H2,1H3,(H,33,38)
    Show/Hide
InChIKey
QYYFMQJVAPUDKF-UHFFFAOYSA-N
Physicochemical Property
logP
7.14022
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
77.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
38

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 46230817
ChEMBL ID
CHEMBL597742
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: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2420 nM
   TI
   LI
   LO
   TS