General Information of the Compound
Compound ID
CP0499350
Compound Name
N-(4-acetylphenyl)-3-(2-chlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
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Structure
Formula
C20H17ClN2O3
Molecular Weight
368.82
Canonical SMILES
CN(C(=O)c1c(C)onc1-c1ccccc1Cl)c1ccc(cc1)C(C)=O
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InChI
InChI=1S/C20H17ClN2O3/c1-12(24)14-8-10-15(11-9-14)23(3)20(25)18-13(2)26-22-19(18)16-6-4-5-7-17(16)21/h4-11H,1-3H3
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InChIKey
PRKRORDYAAPXKB-UHFFFAOYSA-N
Physicochemical Property
logP
4.78262
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
63.41
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 46232488
ChEMBL ID
CHEMBL605554
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: PT02509, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 12589.25 nM
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