General Information of the Compound
Compound ID
CP0633680
Compound Name
3-(5-Methyl-pyridin-2-yl)-5-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-N-(1-pyrazin-2-yl-ethyl)-benzamide
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Structure
Formula
C26H22N6O2
Molecular Weight
450.502
Canonical SMILES
Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3c(=O)[nH]c4ccccc43)c2)nc1
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InChI
InChI=1S/C26H22N6O2/c1-16-7-8-21(29-14-16)18-11-19(25(33)30-17(2)23-15-27-9-10-28-23)13-20(12-18)32-24-6-4-3-5-22(24)31-26(32)34/h3-15,17H,1-2H3,(H,30,33)(H,31,34)
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InChIKey
WJGCTARZJSWTTL-UHFFFAOYSA-N
Physicochemical Property
logP
3.97022
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
105.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 49848956
SID: 104177248
ChEMBL ID
CHEMBL3717008
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: PT05900, P2X purinoceptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 4.074 nM
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