General Information of the Compound
Compound ID
CP0871083
Compound Name
4'-Methyl-5-(2-methyl-5-oxo-pyrrolidin-1-yl)-biphenyl-3-carboxylic acid (2-methoxy-1-methyl-ethyl)-amide
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Structure
Formula
C23H28N2O3
Molecular Weight
380.488
Canonical SMILES
COCC(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(N2C(=O)CCC2C)c1
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InChI
InChI=1S/C23H28N2O3/c1-15-5-8-18(9-6-15)19-11-20(23(27)24-16(2)14-28-4)13-21(12-19)25-17(3)7-10-22(25)26/h5-6,8-9,11-13,16-17H,7,10,14H2,1-4H3,(H,24,27)
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InChIKey
XVJNGFLVTJASIE-UHFFFAOYSA-N
Physicochemical Property
logP
3.94202
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
58.64
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: 49847577
SID: 104175822
ChEMBL ID
CHEMBL3718087
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 = 575.44 nM
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