General Information of the Compound
Compound ID
CP0571369
Compound Name
N-(4-(2-octylhydrazine-1- carbonyl)benzyl)benzamide
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Structure
Formula
C23H31N3O2
Molecular Weight
381.52
Canonical SMILES
CCCCCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
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InChI
InChI=1S/C23H31N3O2/c1-2-3-4-5-6-10-17-25-26-23(28)21-15-13-19(14-16-21)18-24-22(27)20-11-8-7-9-12-20/h7-9,11-16,25H,2-6,10,17-18H2,1H3,(H,24,27)(H,26,28)
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InChIKey
ZKPWJMVLLYKMKH-UHFFFAOYSA-N
Physicochemical Property
logP
4.2115
Rotatable Bonds
12
Heavy Atom Count
28
Polar Areas
70.23
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 139558716
ChEMBL ID
CHEMBL4755760
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 = 1093 nM
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