General Information of the Compound
Compound ID
CP0513023
Compound Name
N-(4-(2- (cyclobutylmethyl)hydrazine- 1-carbonyl)benzyl)benzamide
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Structure
Formula
C20H23N3O2
Molecular Weight
337.423
Canonical SMILES
O=C(NCc1ccc(cc1)C(=O)NNCC1CCC1)c1ccccc1
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InChI
InChI=1S/C20H23N3O2/c24-19(17-7-2-1-3-8-17)21-13-16-9-11-18(12-10-16)20(25)23-22-14-15-5-4-6-15/h1-3,7-12,15,22H,4-6,13-14H2,(H,21,24)(H,23,25)
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InChIKey
ATSFDDFEGSROQL-UHFFFAOYSA-N
Physicochemical Property
logP
2.6511
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
70.23
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 139558723
ChEMBL ID
CHEMBL4783054
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 = 84.44 nM
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