General Information of the Compound
Compound ID
CP0014641
Compound Name
N-hydroxy-4-[[3-(3-methylimidazol-4-yl)indol-1-yl]methyl]benzamide
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Structure
Formula
C20H18N4O2
Molecular Weight
346.39
Canonical SMILES
Cn1cncc1-c1cn(Cc2ccc(cc2)C(=O)NO)c2ccccc12
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InChI
InChI=1S/C20H18N4O2/c1-23-13-21-10-19(23)17-12-24(18-5-3-2-4-16(17)18)11-14-6-8-15(9-7-14)20(25)22-26/h2-10,12-13,26H,11H2,1H3,(H,22,25)
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InChIKey
ANMZNMDSWZJYNP-UHFFFAOYSA-N
Physicochemical Property
logP
3.2091
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
72.08
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 155551057
ChEMBL ID
CHEMBL4541796
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 = 630.96 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 = 3162.28 nM
   TI
   LI
   LO
   TS
Protein ID: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 79.43 nM
   TI
   LI
   LO
   TS
Protein ID: PT01443, Polyamine deacetylase HDAC10
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 50.12 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 25.12 nM