General Information of the Compound
Compound ID
CP0141462
Compound Name
US10858323, Compound 1
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Synonyms
PMID29671355-Compound-9
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Structure
Formula
C14H14N4O2
Molecular Weight
270.292
Canonical SMILES
ONC(=O)c1cnc(NC2(CC2)c2ccccc2)nc1
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InChI
InChI=1S/C14H14N4O2/c19-12(18-20)10-8-15-13(16-9-10)17-14(6-7-14)11-4-2-1-3-5-11/h1-5,8-9,20H,6-7H2,(H,18,19)(H,15,16,17)
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InChIKey
LIIWIMDSZVNYHY-UHFFFAOYSA-N
Physicochemical Property
logP
1.6968
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
87.14
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 57381425
SID: 136887377
ChEMBL ID
CHEMBL3655950
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: 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 = 2 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.7 nM
2 IC50 = 2 nM
Clinical Information about the Compound
Drug 1 ( PMID29671355-Compound-9 )
Drug Name PMID29671355-Compound-9
Company ACETYLON PHARMACEUTICALS, INC. VIB VZW KATHOLIEKE UNVERSITEIT LEUVEN LIFE SCIENCES RESEARCH PARTNERS VZW
Target(s)
Histone deacetylase 3 (HDAC3)
Inhibitor
Histone deacetylase 2 (HDAC2)
Inhibitor
Histone deacetylase 1 (HDAC1)
Inhibitor
Histone deacetylase 6 (HDAC6)
Inhibitor