General Information of the Compound
Compound ID
CP0408147
Compound Name
N-[1-(4-methoxyphenyl)-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
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Structure
Formula
C23H27N3O5Si
Molecular Weight
453.571
Canonical SMILES
COc1ccc(cc1)C(N(C)C(=O)c1cc(O)no1)C(=O)Nc1ccc(cc1)[Si](C)(C)C
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InChI
InChI=1S/C23H27N3O5Si/c1-26(23(29)19-14-20(27)25-31-19)21(15-6-10-17(30-2)11-7-15)22(28)24-16-8-12-18(13-9-16)32(3,4)5/h6-14,21H,1-5H3,(H,24,28)(H,25,27)
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InChIKey
RQLIWGALGGOPGM-UHFFFAOYSA-N
Physicochemical Property
logP
3.386
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
104.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 140781243
ChEMBL ID
CHEMBL4215799
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: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 48 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 60 nM