General Information of the Compound
Compound ID
CP0554916
Compound Name
N-(4-(2-hexylhydrazine-1- carbonyl)benzyl)benzamide
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Structure
Formula
C21H27N3O2
Molecular Weight
353.466
Canonical SMILES
CCCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
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InChI
InChI=1S/C21H27N3O2/c1-2-3-4-8-15-23-24-21(26)19-13-11-17(12-14-19)16-22-20(25)18-9-6-5-7-10-18/h5-7,9-14,23H,2-4,8,15-16H2,1H3,(H,22,25)(H,24,26)
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InChIKey
BXHBEDYMTAULCE-UHFFFAOYSA-N
Physicochemical Property
logP
3.4313
Rotatable Bonds
10
Heavy Atom Count
26
Polar Areas
70.23
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 139558698
ChEMBL ID
CHEMBL4740950
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: PT00995, Histone deacetylase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 184.1 nM
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