General Information of the Compound
Compound ID
CP0373471
Compound Name
3-(2-chlorophenyl)-N-(4-chlorophenyl)-N,5-di(propan-2-yl)-1,2-oxazole-4-carboxamide
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Structure
Formula
C22H22Cl2N2O2
Molecular Weight
417.336
Canonical SMILES
CC(C)N(C(=O)c1c(onc1-c1ccccc1Cl)C(C)C)c1ccc(Cl)cc1
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InChI
InChI=1S/C22H22Cl2N2O2/c1-13(2)21-19(20(25-28-21)17-7-5-6-8-18(17)24)22(27)26(14(3)4)16-11-9-15(23)10-12-16/h5-14H,1-4H3
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InChIKey
OGWODQNZIOTTDZ-UHFFFAOYSA-N
Physicochemical Property
logP
6.827
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
46.34
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 46232697
ChEMBL ID
CHEMBL592645
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 = 794.33 nM
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