General Information of the Compound
Compound ID
CP0639366
Compound Name
5-(Ethyl-isobutyryl-amino)-4'-methyl-biphenyl-3-carboxylic acid(1-pyrazin-2-yl-ethyl)-amide
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Structure
Formula
C26H30N4O2
Molecular Weight
430.552
Canonical SMILES
CCN(C(=O)C(C)C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
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InChI
InChI=1S/C26H30N4O2/c1-6-30(26(32)17(2)3)23-14-21(20-9-7-18(4)8-10-20)13-22(15-23)25(31)29-19(5)24-16-27-11-12-28-24/h7-17,19H,6H2,1-5H3,(H,29,31)
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InChIKey
OQJNMDXVFKJFBT-UHFFFAOYSA-N
Physicochemical Property
logP
4.95192
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
75.19
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 49848201
SID: 104176461
ChEMBL ID
CHEMBL3719087
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 = 7.762 nM
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