General Information of the Compound
Compound ID
CP0913245
Compound Name
2-(2-Cycloheptylidenehydrazono)thiazolidin-4-one
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Structure
Formula
C10H15N3OS
Molecular Weight
225.317
Canonical SMILES
O=C1CSC(NN=C2CCCCCC2)=N1
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InChI
InChI=1S/C10H15N3OS/c14-9-7-15-10(11-9)13-12-8-5-3-1-2-4-6-8/h1-7H2,(H,11,13,14)
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InChIKey
CZGNRKPPNUUZNJ-UHFFFAOYSA-N
Physicochemical Property
logP
1.9156
Rotatable Bonds
1
Heavy Atom Count
15
Polar Areas
53.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
15

"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: 136066075
ChEMBL ID
CHEMBL589165
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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 36000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 47000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 27600 nM
   TI
   LI
   LO
   TS