General Information of the Compound
Compound ID
CP0638253
Compound Name
2'-Fluoro-5-(isobutyryl-methyl-amino)-4'-methyl-biphenyl-3-carboxylic acid(pyrazin-2-ylmethyl)-amide
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Structure
Formula
C24H25FN4O2
Molecular Weight
420.488
Canonical SMILES
Cc1ccc(-c2cc(C(=O)NCc3cnccn3)cc(N(C)C(=O)C(C)C)c2)c(F)c1
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InChI
InChI=1S/C24H25FN4O2/c1-15(2)24(31)29(4)20-11-17(21-6-5-16(3)9-22(21)25)10-18(12-20)23(30)28-14-19-13-26-7-8-27-19/h5-13,15H,14H2,1-4H3,(H,28,30)
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InChIKey
JAZKCPZBBUZUPH-UHFFFAOYSA-N
Physicochemical Property
logP
4.13992
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
75.19
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 59627530
ChEMBL ID
CHEMBL3718318
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 = 15.85 nM
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