General Information of the Compound
Compound ID
CP0638246
Compound Name
5-(Cyclopropanecarbonyl-methyl-amino)-4'-methyl-biphenyl-3-carboxylic acid(1-pyrazin-2-yl-ethyl)-amide
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Structure
Formula
C25H26N4O2
Molecular Weight
414.509
Canonical SMILES
Cc1ccc(-c2cc(NCC(=O)C3CC3)cc(C(=O)NC(C)c3cnccn3)c2)cc1
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InChI
InChI=1S/C25H26N4O2/c1-16-3-5-18(6-4-16)20-11-21(13-22(12-20)28-15-24(30)19-7-8-19)25(31)29-17(2)23-14-26-9-10-27-23/h3-6,9-14,17,19,28H,7-8,15H2,1-2H3,(H,29,31)
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InChIKey
DNLSMIJJWCYOEP-UHFFFAOYSA-N
Physicochemical Property
logP
4.33402
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
83.98
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 67510361
ChEMBL ID
CHEMBL3717840
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 = 10.72 nM
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