General Information of the Compound
Compound ID
CP0378257
Compound Name
N-[(2-chloro-6-methylphenyl)methyl]-2-(3,5-dimethyl-2-phenylimidazol-4-yl)acetamide
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Structure
Formula
C21H22ClN3O
Molecular Weight
367.88
Canonical SMILES
Cc1nc(-c2ccccc2)n(C)c1CC(=O)NCc1c(C)cccc1Cl
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InChI
InChI=1S/C21H22ClN3O/c1-14-8-7-11-18(22)17(14)13-23-20(26)12-19-15(2)24-21(25(19)3)16-9-5-4-6-10-16/h4-11H,12-13H2,1-3H3,(H,23,26)
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InChIKey
SBKILVDWTICQSO-UHFFFAOYSA-N
Physicochemical Property
logP
4.21624
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
46.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 56662911
ChEMBL ID
CHEMBL1801368
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 = 50.12 nM
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   LI
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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 = 3162.28 nM
   TI
   LI
   LO
   TS