General Information of the Compound
Compound ID
CP0956837
Compound Name
(E)-N'-(1-(4-bromophenyl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethylidene)-2-hydroxybenzohydrazide
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Structure
Formula
C19H16BrN5O4
Molecular Weight
458.272
Canonical SMILES
Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccccc1O)c1ccc(Br)cc1
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InChI
InChI=1S/C19H16BrN5O4/c1-12-21-10-18(25(28)29)24(12)11-16(13-6-8-14(20)9-7-13)22-23-19(27)15-4-2-3-5-17(15)26/h2-10,26H,11H2,1H3,(H,23,27)/b22-16-
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InChIKey
REGSBTZPYLTYEF-JWGURIENSA-N
Physicochemical Property
logP
3.40212
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
122.65
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 72546029
ChEMBL ID
CHEMBL3088222
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 = 2580 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 3120 nM
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   LI
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