General Information of the Compound
Compound ID
CP0365045
Compound Name
N-[2-bromo-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
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Structure
Formula
C21H14BrCl2FN2O2
Molecular Weight
496.163
Canonical SMILES
CN(C(=O)c1c(F)cccc1Cl)c1ccc(cc1Br)-c1cc(ccc1Cl)C(N)=O
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InChI
InChI=1S/C21H14BrCl2FN2O2/c1-27(21(29)19-16(24)3-2-4-17(19)25)18-8-6-11(10-14(18)22)13-9-12(20(26)28)5-7-15(13)23/h2-10H,1H3,(H2,26,28)
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InChIKey
BWCMYRXRIIITLP-UHFFFAOYSA-N
Physicochemical Property
logP
5.9375
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
63.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
29

"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: 90077933
ChEMBL ID
CHEMBL3596620
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 = 772 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 820 nM