General Information of the Compound
Compound ID
CP0484672
Compound Name
N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide
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Structure
Formula
C23H19Cl2FN2O3
Molecular Weight
461.32
Canonical SMILES
CCOc1cc(ccc1N(C)C(=O)c1c(F)cccc1Cl)-c1cc(ccc1Cl)C(N)=O
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InChI
InChI=1S/C23H19Cl2FN2O3/c1-3-31-20-12-13(15-11-14(22(27)29)7-9-16(15)24)8-10-19(20)28(2)23(30)21-17(25)5-4-6-18(21)26/h4-12H,3H2,1-2H3,(H2,27,29)
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InChIKey
ZBGAMTOQZPXTMB-UHFFFAOYSA-N
Physicochemical Property
logP
5.5737
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
72.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 90077960
ChEMBL ID
CHEMBL3596627
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
EC50 = 181 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 50 nM