General Information of the Compound
Compound ID
CP0397257
Compound Name
2-(3-ethyl-5-methyl-2-phenylimidazol-4-yl)-N-[(2,3,4-trifluorophenyl)methyl]acetamide
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Structure
Formula
C21H20F3N3O
Molecular Weight
387.405
Canonical SMILES
CCn1c(CC(=O)NCc2ccc(F)c(F)c2F)c(C)nc1-c1ccccc1
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InChI
InChI=1S/C21H20F3N3O/c1-3-27-17(13(2)26-21(27)14-7-5-4-6-8-14)11-18(28)25-12-15-9-10-16(22)20(24)19(15)23/h4-10H,3,11-12H2,1-2H3,(H,25,28)
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InChIKey
USMUJOYBPMHEPX-UHFFFAOYSA-N
Physicochemical Property
logP
4.15462
Rotatable Bonds
6
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: 56662912
ChEMBL ID
CHEMBL1801371
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 = 158.49 nM
   TI
   LI
   LO
   TS
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 = 3981.07 nM
   TI
   LI
   LO
   TS