General Information of the Compound
Compound ID
CP0638932
Compound Name
4'-Chloro-5-(trimethyl-ureido)-biphenyl-3-carboxylic acid(1-pyrazin-2-yl-ethyl)-amide
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Structure
Formula
C23H24ClN5O2
Molecular Weight
437.931
Canonical SMILES
CC(NC(=O)c1cc(-c2ccc(Cl)cc2)cc(N(C)C(=O)N(C)C)c1)c1cnccn1
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InChI
InChI=1S/C23H24ClN5O2/c1-15(21-14-25-9-10-26-21)27-22(30)18-11-17(16-5-7-19(24)8-6-16)12-20(13-18)29(4)23(31)28(2)3/h5-15H,1-4H3,(H,27,30)
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InChIKey
MKZPSLSGBBXJTA-UHFFFAOYSA-N
Physicochemical Property
logP
4.4058
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
78.43
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: 49848590
SID: 104176864
ChEMBL ID
CHEMBL3715819
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 = 549.54 nM
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