General Information of the Compound
Compound ID
CP0013651
Compound Name
N-hydroxy-5-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentanamide
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Structure
Formula
C20H24N2O2
Molecular Weight
324.424
Canonical SMILES
ONC(=O)CCCCN1CCc2ccccc2C1c1ccccc1
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InChI
InChI=1S/C20H24N2O2/c23-19(21-24)12-6-7-14-22-15-13-16-8-4-5-11-18(16)20(22)17-9-2-1-3-10-17/h1-5,8-11,20,24H,6-7,12-15H2,(H,21,23)
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InChIKey
RREMAKLSNSMREF-UHFFFAOYSA-N
Physicochemical Property
logP
3.3098
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
52.57
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 145967089
ChEMBL ID
CHEMBL4209843
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 = 770 nM
   TI
   LI
   LO
   TS
Protein ID: PT00835, Histone deacetylase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 2700 nM
   TI
   LI
   LO
   TS