General Information of the Compound
Compound ID
CP0224309
Compound Name
N-[4-(5-carbamoyl-2-chlorophenyl)-2-propoxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide
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Structure
Formula
C24H21Cl2FN2O3
Molecular Weight
475.347
Canonical SMILES
CCCOc1cc(ccc1N(C)C(=O)c1c(F)cccc1Cl)-c1cc(ccc1Cl)C(N)=O
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InChI
InChI=1S/C24H21Cl2FN2O3/c1-3-11-32-21-13-14(16-12-15(23(28)30)7-9-17(16)25)8-10-20(21)29(2)24(31)22-18(26)5-4-6-19(22)27/h4-10,12-13H,3,11H2,1-2H3,(H2,28,30)
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InChIKey
TYVQDKWNVRWZTM-UHFFFAOYSA-N
Physicochemical Property
logP
5.9638
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
72.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 90077964
ChEMBL ID
CHEMBL3596629
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 = 58 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 11 nM