General Information of the Compound
Compound ID
CP0894080
Compound Name
4-(4-Acetylphenyl)-7-[(2,6-dimethylbenzyl)oxy]-2-naphthoic acid
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Structure
Formula
C28H24O4
Molecular Weight
424.496
Canonical SMILES
CC(=O)c1ccc(-c2cc(C(=O)O)cc3cc(OCc4c(C)cccc4C)ccc23)cc1
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InChI
InChI=1S/C28H24O4/c1-17-5-4-6-18(2)27(17)16-32-24-11-12-25-22(14-24)13-23(28(30)31)15-26(25)21-9-7-20(8-10-21)19(3)29/h4-15H,16H2,1-3H3,(H,30,31)
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InChIKey
UIXKFBWGTOEIRG-UHFFFAOYSA-N
Physicochemical Property
logP
6.60344
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
63.6
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
32

"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: 59590492
ChEMBL ID
CHEMBL3719225
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: PT00635, Purinergic receptor P2Y14
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 17.5 nM
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