General Information of the Compound
Compound ID
CP0487053
Compound Name
N'-hydroxy-N-[6-(3-methoxyphenyl)-1H-indazol-3-yl]hexanediamide
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Formula
C20H22N4O4
Molecular Weight
382.42
Canonical SMILES
COc1cccc(c1)-c1ccc2c(NC(=O)CCCCC(=O)NO)n[nH]c2c1
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InChI
InChI=1S/C20H22N4O4/c1-28-15-6-4-5-13(11-15)14-9-10-16-17(12-14)22-23-20(16)21-18(25)7-2-3-8-19(26)24-27/h4-6,9-12,27H,2-3,7-8H2,1H3,(H,24,26)(H2,21,22,23,25)
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InChIKey
WJUZCSPLBDPMTN-UHFFFAOYSA-N
Physicochemical Property
logP
3.2428
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
116.34
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
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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ChEMBL ID
CHEMBL4797623
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 = 13 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 = 62 nM
   TI
   LI
   LO
   TS
Protein ID: PT01499, Histone deacetylase 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 41 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 5800 nM
   TI
   LI
   LO
   TS