General Information of the Compound
Compound ID
CP0453542
Compound Name
N-hydroxy-4-[[[3-methoxypropyl(phenyl)carbamoyl]amino]methyl]benzamide
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Structure
Formula
C19H23N3O4
Molecular Weight
357.41
Canonical SMILES
COCCCN(C(=O)NCc1ccc(cc1)C(=O)NO)c1ccccc1
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InChI
InChI=1S/C19H23N3O4/c1-26-13-5-12-22(17-6-3-2-4-7-17)19(24)20-14-15-8-10-16(11-9-15)18(23)21-25/h2-4,6-11,25H,5,12-14H2,1H3,(H,20,24)(H,21,23)
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InChIKey
RNXFXOKURDMGIR-UHFFFAOYSA-N
Physicochemical Property
logP
2.5583
Rotatable Bonds
8
Heavy Atom Count
26
Polar Areas
90.9
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 71460922
SID: 163502074
ChEMBL ID
CHEMBL2179245
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: PT00991, Histone deacetylase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1360 nM
   TI
   LI
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Protein ID: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 60.3 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000087 B16 Mus musculus (Mouse)  1
1
GI50 > 100000 nM
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   LI
   LO
   TS