General Information of the Compound
Compound ID
CP0638343
Compound Name
4'-Methyl-5-(2-oxo-2,3-dihydro-indol-1-yl)-biphenyl-3-carboxylic acid (1-pyrazin-2-yl-ethyl)-amide
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Structure
Formula
C28H24N4O2
Molecular Weight
448.526
Canonical SMILES
Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)Cc4ccccc43)c2)cc1
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InChI
InChI=1S/C28H24N4O2/c1-18-7-9-20(10-8-18)22-13-23(28(34)31-19(2)25-17-29-11-12-30-25)15-24(14-22)32-26-6-4-3-5-21(26)16-27(32)33/h3-15,17,19H,16H2,1-2H3,(H,31,34)
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InChIKey
XUTUDMYKUNRZSS-UHFFFAOYSA-N
Physicochemical Property
logP
5.16382
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
75.19
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 49847961
SID: 104176214
ChEMBL ID
CHEMBL3719112
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 = 19.95 nM
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   LI
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