General Information of the Compound
Compound ID
CP0440911
Compound Name
N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
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Structure
Formula
C22H16Cl2F2N4O
Molecular Weight
461.299
Canonical SMILES
Cc1c(nn(c1-n1cccc1)-c1ccc(F)cc1F)C(=O)NCc1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C22H16Cl2F2N4O/c1-13-20(21(31)27-12-14-4-6-16(23)17(24)10-14)28-30(22(13)29-8-2-3-9-29)19-7-5-15(25)11-18(19)26/h2-11H,12H2,1H3,(H,27,31)
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InChIKey
AKWSLSBUPCXQOW-UHFFFAOYSA-N
Physicochemical Property
logP
5.48642
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
51.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 24768479
SID: 49840568
ChEMBL ID
CHEMBL410913
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
IC50 = 5000 nM
   TI
   LI
   LO
   TS
2
Ki = 2800 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)  2
1
IC50 = 500 nM
   TI
   LI
   LO
   TS
2
Ki = 390 nM
   TI
   LI
   LO
   TS