General Information of the Compound
Compound ID
CP0510591
Compound Name
3-(2-chlorophenyl)-N-(4-chlorophenyl)-N-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
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Structure
Formula
C20H18Cl2N2O2
Molecular Weight
389.282
Canonical SMILES
CC(C)c1onc(c1C(=O)N(C)c1ccc(Cl)cc1)-c1ccccc1Cl
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InChI
InChI=1S/C20H18Cl2N2O2/c1-12(2)19-17(18(23-26-19)15-6-4-5-7-16(15)22)20(25)24(3)14-10-8-13(21)9-11-14/h4-12H,1-3H3
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InChIKey
SSJMSQSUZSSLPS-UHFFFAOYSA-N
Physicochemical Property
logP
6.0484
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
46.34
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 46232660
ChEMBL ID
CHEMBL603921
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 = 19.95 nM
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