General Information of the Compound
Compound ID
CP0341215
Compound Name
1-ethyl-N-isoquinolin-8-yl-2-oxobenzo[cd]indole-6-sulfonamide
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Structure
Formula
C22H17N3O3S
Molecular Weight
403.463
Canonical SMILES
CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc1cccc2ccncc12
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InChI
InChI=1S/C22H17N3O3S/c1-2-25-19-9-10-20(15-6-4-7-16(21(15)19)22(25)26)29(27,28)24-18-8-3-5-14-11-12-23-13-17(14)18/h3-13,24H,2H2,1H3
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InChIKey
IZENNZNYQVFPJG-UHFFFAOYSA-N
Physicochemical Property
logP
4.1689
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
79.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 90654867
ChEMBL ID
CHEMBL3234030
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 = 100 nM
   TI
   LI
   LO
   TS
2
IC50 = 150 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 17520 nM