General Information of the Compound
Compound ID
CP0493768
Compound Name
N-(4-acetylphenyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
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Structure
Formula
C24H21F3N2O4S
Molecular Weight
490.503
Canonical SMILES
CC(=O)c1ccc(NC(=O)CN(c2cccc(c2)C(F)(F)F)S(=O)(=O)c2ccc(C)cc2)cc1
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InChI
InChI=1S/C24H21F3N2O4S/c1-16-6-12-22(13-7-16)34(32,33)29(21-5-3-4-19(14-21)24(25,26)27)15-23(31)28-20-10-8-18(9-11-20)17(2)30/h3-14H,15H2,1-2H3,(H,28,31)
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InChIKey
OBPKDMZQRLPAQN-UHFFFAOYSA-N
Physicochemical Property
logP
5.05042
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
83.55
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 127046811
ChEMBL ID
CHEMBL3798862
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
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 590 nM
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