General Information of the Compound
Compound ID
CP0506593
Compound Name
1-Butyl-2-[5-(4-chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazol-3-yl]-5,5-dimethyl-1,5-dihydro-imidazol-4one
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Structure
Formula
C25H25Cl3N4O
Molecular Weight
503.861
Canonical SMILES
CCCCN1C(=NC(=O)C1(C)C)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
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InChI
InChI=1S/C25H25Cl3N4O/c1-5-6-13-31-23(29-24(33)25(31,3)4)21-15(2)22(16-7-9-17(26)10-8-16)32(30-21)20-12-11-18(27)14-19(20)28/h7-12,14H,5-6,13H2,1-4H3
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InChIKey
JNFLGYVGKKWDGH-UHFFFAOYSA-N
Physicochemical Property
logP
6.97542
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
50.49
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 44191633
SID: 85187371
ChEMBL ID
CHEMBL499076
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)  1
1
IC50 = 1110.8 nM
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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 = 4763.3 nM
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