General Information of the Compound
Compound ID
CP0658653
Compound Name
(Z)-5-(2,5-Dihydroxybenzylidene)-4-thioxothiazolidin-2-one
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Structure
Formula
C10H7NO3S2
Molecular Weight
253.304
Canonical SMILES
O=C1NC(=S)/C(=C/c2cc(O)ccc2O)S1
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InChI
InChI=1S/C10H7NO3S2/c12-6-1-2-7(13)5(3-6)4-8-9(15)11-10(14)16-8/h1-4,12-13H,(H,11,14,15)/b8-4-
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InChIKey
JSVMJPILVPWINI-YWEYNIOJSA-N
Physicochemical Property
logP
2.2225
Rotatable Bonds
1
Heavy Atom Count
16
Polar Areas
69.56
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
16

"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: 136236293
SID: 163454794
ChEMBL ID
CHEMBL2170126
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: PT02382, Tyrosyl-DNA phosphodiesterase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000302 DT40 Gallus gallus (Chicken)  1
1
IC50 = 76000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7100 nM