General Information of the Compound
Compound ID
CP0316507
Compound Name
1-ethyl-N-(4-morpholin-4-ylphenyl)-2-oxobenzo[cd]indole-6-sulfonamide
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Structure
Formula
C23H23N3O4S
Molecular Weight
437.521
Canonical SMILES
CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc1ccc(cc1)N1CCOCC1
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InChI
InChI=1S/C23H23N3O4S/c1-2-26-20-10-11-21(18-4-3-5-19(22(18)20)23(26)27)31(28,29)24-16-6-8-17(9-7-16)25-12-14-30-15-13-25/h3-11,24H,2,12-15H2,1H3
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InChIKey
YCOXQYUSYKAHEG-UHFFFAOYSA-N
Physicochemical Property
logP
3.4573
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
78.95
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 90654868
ChEMBL ID
CHEMBL3234034
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 = 340 nM
   TI
   LI
   LO
   TS
2
IC50 = 550 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 12150 nM