General Information of the Compound
Compound ID
CP0479681
Compound Name
N-(4-chlorophenyl)-3-(4-fluorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
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Structure
Formula
C18H14ClFN2O2
Molecular Weight
344.773
Canonical SMILES
CN(C(=O)c1c(C)onc1-c1ccc(F)cc1)c1ccc(Cl)cc1
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InChI
InChI=1S/C18H14ClFN2O2/c1-11-16(17(21-24-11)12-3-7-14(20)8-4-12)18(23)22(2)15-9-5-13(19)6-10-15/h3-10H,1-2H3
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InChIKey
QDZIQJIECIIMPI-UHFFFAOYSA-N
Physicochemical Property
logP
4.71912
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
46.34
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 46232531
ChEMBL ID
CHEMBL591455
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 = 501.19 nM
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