General Information of the Compound
Compound ID
CP0572726
Compound Name
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
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Structure
Formula
C22H18N2O3
Molecular Weight
358.397
Canonical SMILES
COc1cccc(CC(=O)Nc2cccc(c2)-c2nc3ccccc3o2)c1
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InChI
InChI=1S/C22H18N2O3/c1-26-18-9-4-6-15(12-18)13-21(25)23-17-8-5-7-16(14-17)22-24-19-10-2-3-11-20(19)27-22/h2-12,14H,13H2,1H3,(H,23,25)
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InChIKey
UEBIFTJSRKVTSQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.6846
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
64.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 16911458
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: PT05434, P2Y purinoceptor 14
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 24.3 nM
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