General Information of the Compound
Compound ID
CP0390567
Compound Name
N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
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Structure
Formula
C23H18Cl2F2N4O
Molecular Weight
475.326
Canonical SMILES
Cc1c(nn(c1-n1cccc1)-c1ccc(F)cc1F)C(=O)NCCc1ccc(Cl)cc1Cl
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InChI
InChI=1S/C23H18Cl2F2N4O/c1-14-21(22(32)28-9-8-15-4-5-16(24)12-18(15)25)29-31(23(14)30-10-2-3-11-30)20-7-6-17(26)13-19(20)27/h2-7,10-13H,8-9H2,1H3,(H,28,32)
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InChIKey
CZIITECPJJGHFF-UHFFFAOYSA-N
Physicochemical Property
logP
5.52892
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
51.85
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: 45482272
ChEMBL ID
CHEMBL585177
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
Ki = 380 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
Ki = 667 nM
   TI
   LI
   LO
   TS