General Information of the Compound
Compound ID
CP0218474
Compound Name
N-(4-methoxyphenyl)-4-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]benzamide
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Structure
Formula
C25H19N3O5S
Molecular Weight
473.51
Canonical SMILES
COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4NC(=O)c5cccc3c45)cc2)cc1
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InChI
InChI=1S/C25H19N3O5S/c1-33-18-11-9-16(10-12-18)26-24(29)15-5-7-17(8-6-15)28-34(31,32)22-14-13-21-23-19(22)3-2-4-20(23)25(30)27-21/h2-14,28H,1H3,(H,26,29)(H,27,30)
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InChIKey
HBQUFCGXVHGEPD-UHFFFAOYSA-N
Physicochemical Property
logP
4.4672
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
113.6
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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: 1249036
ChEMBL ID
CHEMBL3234248
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)  2
1
IC50 = 180 nM
   TI
   LI
   LO
   TS
2
IC50 = 380 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8350 nM