General Information of the Compound
Compound ID
CP0447483
Compound Name
3-(2-chlorophenyl)-N,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide
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Structure
Formula
C19H14ClF3N2O3
Molecular Weight
410.779
Canonical SMILES
CN(C(=O)c1c(C)onc1-c1ccccc1Cl)c1ccc(OC(F)(F)F)cc1
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InChI
InChI=1S/C19H14ClF3N2O3/c1-11-16(17(24-28-11)14-5-3-4-6-15(14)20)18(26)25(2)12-7-9-13(10-8-12)27-19(21,22)23/h3-10H,1-2H3
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InChIKey
UMPLJMWEIIAGEJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.47862
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
55.57
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 46232485
ChEMBL ID
CHEMBL599347
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 = 316.23 nM
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