General Information of the Compound
Compound ID
CP0397256
Compound Name
N-[(3-chloro-2-methylphenyl)methyl]-2-[2-(2,4-difluorophenyl)-3,5-dimethylimidazol-4-yl]acetamide
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Structure
Formula
C21H20ClF2N3O
Molecular Weight
403.86
Canonical SMILES
Cc1nc(-c2ccc(F)cc2F)n(C)c1CC(=O)NCc1cccc(Cl)c1C
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InChI
InChI=1S/C21H20ClF2N3O/c1-12-14(5-4-6-17(12)22)11-25-20(28)10-19-13(2)26-21(27(19)3)16-8-7-15(23)9-18(16)24/h4-9H,10-11H2,1-3H3,(H,25,28)
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InChIKey
BKTOISVCIKRILI-UHFFFAOYSA-N
Physicochemical Property
logP
4.49444
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
46.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 56666426
ChEMBL ID
CHEMBL1801455
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: PT01449, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 31.62 nM
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Protein ID: PT03917, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 630.96 nM
   TI
   LI
   LO
   TS