General Information of the Compound
Compound ID
CP0634459
Compound Name
5-(2-Chloro-4-trifluoromethyl-benzoylamino)-4'-methyl-biphenyl-3-carboxylic acid(2-methoxy-1-methyl-ethyl)-amide
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Structure
Formula
C26H24ClF3N2O3
Molecular Weight
504.936
Canonical SMILES
COCC(C)NC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Cl)cc(-c2ccc(C)cc2)c1
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InChI
InChI=1S/C26H24ClF3N2O3/c1-15-4-6-17(7-5-15)18-10-19(24(33)31-16(2)14-35-3)12-21(11-18)32-25(34)22-9-8-20(13-23(22)27)26(28,29)30/h4-13,16H,14H2,1-3H3,(H,31,33)(H,32,34)
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InChIKey
ZCUFELTZVDRROX-UHFFFAOYSA-N
Physicochemical Property
logP
6.35122
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
67.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
35

"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: 49847570
SID: 104175815
ChEMBL ID
CHEMBL3718617
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 = 1348.96 nM
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