General Information of the Compound
Compound ID
CP0637724
Compound Name
2,5-Dimethyl-oxazole-4-carboxylic acid[5-(2-methoxy-1-methyl-ethylcarbamoyl)-4'-methyl-biphenyl-3-yl]-amide
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Structure
Formula
C24H27N3O4
Molecular Weight
421.497
Canonical SMILES
COCC(C)NC(=O)c1cc(NC(=O)c2nc(C)oc2C)cc(-c2ccc(C)cc2)c1
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InChI
InChI=1S/C24H27N3O4/c1-14-6-8-18(9-7-14)19-10-20(23(28)25-15(2)13-30-5)12-21(11-19)27-24(29)22-16(3)31-17(4)26-22/h6-12,15H,13H2,1-5H3,(H,25,28)(H,27,29)
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InChIKey
VYYKDMNBXLSXHL-UHFFFAOYSA-N
Physicochemical Property
logP
4.28386
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
93.46
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: 49847573
SID: 104175818
ChEMBL ID
CHEMBL3717286
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 = 1174.9 nM
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