General Information of the Compound
Compound ID
CP0394225
Compound Name
1-[2-(5-(4-chlorophenyl)-1(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-yl)-(E)-vinyl]-piperidine
    Show/Hide
Structure
Formula
C23H22Cl3N3
Molecular Weight
446.809
Canonical SMILES
Cc1c(\C=C\N2CCCCC2)nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
    Show/Hide
InChI
InChI=1S/C23H22Cl3N3/c1-16-21(11-14-28-12-3-2-4-13-28)27-29(22-10-9-19(25)15-20(22)26)23(16)17-5-7-18(24)8-6-17/h5-11,14-15H,2-4,12-13H2,1H3/b14-11+
    Show/Hide
InChIKey
SPWPIJMSCDUAAC-SDNWHVSQSA-N
Physicochemical Property
logP
7.26452
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
21.06
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 16086929
SID: 24732885
ChEMBL ID
CHEMBL385964
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)  3
1
Ki = 213 nM
   TI
   LI
   LO
   TS
2
Ki = 223 nM
   TI
   LI
   LO
   TS
3
Ki = 258 nM
   TI
   LI
   LO
   TS