General Information of the Compound
Compound ID
CP0531584
Compound Name
4-tert-butyl-N-(6-oxo-5H-phenanthridin-2-yl)benzenesulfonamide
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Structure
Formula
C23H22N2O3S
Molecular Weight
406.507
Canonical SMILES
CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
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InChI
InChI=1S/C23H22N2O3S/c1-23(2,3)15-8-11-17(12-9-15)29(27,28)25-16-10-13-21-20(14-16)18-6-4-5-7-19(18)22(26)24-21/h4-14,25H,1-3H3,(H,24,26)
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InChIKey
BAMNDSOYJXZRME-UHFFFAOYSA-N
Physicochemical Property
logP
4.7796
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
79.03
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 155521991
ChEMBL ID
CHEMBL4451288
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: PT01462, Bromodomain-containing protein 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1130 nM
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