General Information of the Compound
Compound ID
CP0159378
Compound Name
N-(4-morpholin-4-ylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
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Structure
Formula
C21H19N3O4S
Molecular Weight
409.467
Canonical SMILES
O=C1Nc2ccc(c3cccc1c23)S(=O)(=O)Nc1ccc(cc1)N1CCOCC1
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InChI
InChI=1S/C21H19N3O4S/c25-21-17-3-1-2-16-19(9-8-18(22-21)20(16)17)29(26,27)23-14-4-6-15(7-5-14)24-10-12-28-13-11-24/h1-9,23H,10-13H2,(H,22,25)
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InChIKey
VYOYSVRPLABGTC-UHFFFAOYSA-N
Physicochemical Property
logP
3.0429
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
87.74
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 1367810
ChEMBL ID
CHEMBL3234240
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 = 300 nM
   TI
   LI
   LO
   TS
2
IC50 = 410 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 48420 nM