General Information of the Compound
Compound ID
CP0307607
Compound Name
N-[3-(1,3-dioxo-4H-isoquinolin-6-yl)phenyl]methanesulfonamide
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Structure
Formula
C16H14N2O4S
Molecular Weight
330.365
Canonical SMILES
CS(=O)(=O)Nc1cccc(c1)-c1ccc2C(=O)NC(=O)Cc2c1
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InChI
InChI=1S/C16H14N2O4S/c1-23(21,22)18-13-4-2-3-10(8-13)11-5-6-14-12(7-11)9-15(19)17-16(14)20/h2-8,18H,9H2,1H3,(H,17,19,20)
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InChIKey
JVLUHBQMVOIPRN-UHFFFAOYSA-N
Physicochemical Property
logP
1.5376
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
92.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 122483589
ChEMBL ID
CHEMBL3793606
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: PT02063, Tyrosyl-DNA phosphodiesterase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000302 DT40 Gallus gallus (Chicken)  1
1
IC50 = 25000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 18000 nM