General Information of the Compound
Compound ID
CP0415350
Compound Name
4-(6,7-Diacetoxy-1-oxo-1H-isoquinolin-2-yl)-butyric acid ethyl ester
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Structure
Formula
C19H21NO7
Molecular Weight
375.377
Canonical SMILES
CCOC(=O)CCCn1ccc2cc(OC(C)=O)c(OC(C)=O)cc2c1=O
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InChI
InChI=1S/C19H21NO7/c1-4-25-18(23)6-5-8-20-9-7-14-10-16(26-12(2)21)17(27-13(3)22)11-15(14)19(20)24/h7,9-11H,4-6,8H2,1-3H3
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InChIKey
CPRRVBYQFGGSAS-UHFFFAOYSA-N
Physicochemical Property
logP
2.1954
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
100.9
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
27

"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: 10762006
SID: 15799493
ChEMBL ID
CHEMBL126415
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: PT02347, Tumor necrosis factor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000752 PBMC iPSC #1 Homo sapiens (Human)  1
1
IC50 = 9000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 40000 nM
   TI
   LI
   LO
   TS