General Information of the Compound
Compound ID
CP0411808
Compound Name
N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-3-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
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Structure
Formula
C25H20N2O5S
Molecular Weight
460.511
Canonical SMILES
CC1(C)Cc2oc3cc(NS(=O)(=O)c4ccc5NC(=O)c6cccc4c56)ccc3c2C(=O)C1
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InChI
InChI=1S/C25H20N2O5S/c1-25(2)11-18(28)23-14-7-6-13(10-19(14)32-20(23)12-25)27-33(30,31)21-9-8-17-22-15(21)4-3-5-16(22)24(29)26-17/h3-10,27H,11-12H2,1-2H3,(H,26,29)
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InChIKey
IGHMIAGOLBUWJQ-UHFFFAOYSA-N
Physicochemical Property
logP
5.1076
Rotatable Bonds
3
Heavy Atom Count
33
Polar Areas
105.48
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 90654865
ChEMBL ID
CHEMBL3234024
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 = 7560 nM
   TI
   LI
   LO
   TS
2
IC50 = 11840 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 20270 nM