General Information of the Compound
Compound ID
CP0533353
Compound Name
5-(4-(benzyloxy)-3-methoxybenzylidene)-3-(4-nitrobenzyl)thiazolidine-2,4-dione
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Structure
Formula
C25H20N2O6S
Molecular Weight
476.51
Canonical SMILES
COc1cc(\C=C2/SC(=O)N(Cc3ccc(cc3)[N+]([O-])=O)C2=O)ccc1OCc1ccccc1
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InChI
InChI=1S/C25H20N2O6S/c1-32-22-13-19(9-12-21(22)33-16-18-5-3-2-4-6-18)14-23-24(28)26(25(29)34-23)15-17-7-10-20(11-8-17)27(30)31/h2-14H,15-16H2,1H3/b23-14-
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InChIKey
LWDKTDNZYPYJFO-UCQKPKSFSA-N
Physicochemical Property
logP
5.4189
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
98.98
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 1498816
SID: 99245175
ChEMBL ID
CHEMBL1172986
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: PT01786, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS