General Information of the Compound
Compound ID
CP0638245
Compound Name
5-(Acetyl-methyl-amino)-4'-methyl-biphenyl-3-carboxylic acid(1-pyrazin-2-yl-ethyl)-amide
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Structure
Formula
C23H24N4O2
Molecular Weight
388.471
Canonical SMILES
CC(=O)N(C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
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InChI
InChI=1S/C23H24N4O2/c1-15-5-7-18(8-6-15)19-11-20(13-21(12-19)27(4)17(3)28)23(29)26-16(2)22-14-24-9-10-25-22/h5-14,16H,1-4H3,(H,26,29)
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InChIKey
IDEOOXJPVDFDKO-UHFFFAOYSA-N
Physicochemical Property
logP
3.92572
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
75.19
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 49847825
SID: 104176074
ChEMBL ID
CHEMBL3715167
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
IC50 = 891.25 nM
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