General Information of the Compound
Compound ID
CP0880338
Compound Name
2-(2-(3,5-Dibromo-2-hydroxybenzylidene)hydrazinyl)thiazol-4(5H)-one
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Structure
Formula
C10H7Br2N3O2S
Molecular Weight
393.06
Canonical SMILES
O=C1CSC(N/N=C/c2cc(Br)cc(Br)c2O)=N1
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InChI
InChI=1S/C10H7Br2N3O2S/c11-6-1-5(9(17)7(12)2-6)3-13-15-10-14-8(16)4-18-10/h1-3,17H,4H2,(H,14,15,16)/b13-3+
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InChIKey
XNOWWTBMMKXRCZ-QLKAYGNNSA-N
Physicochemical Property
logP
2.4701
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
74.05
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
18

"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: 137192567
ChEMBL ID
CHEMBL590875
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 = 1240 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 = 3730 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 = 620 nM
   TI
   LI
   LO
   TS