General Information of the Compound
Compound ID
CP0119682
Compound Name
US9249087, 2
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Structure
Formula
C16H14N2O2
Molecular Weight
266.3
Canonical SMILES
ONC(=O)c1ccc(Cn2ccc3ccccc23)cc1
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InChI
InChI=1S/C16H14N2O2/c19-16(17-20)14-7-5-12(6-8-14)11-18-10-9-13-3-1-2-4-15(13)18/h1-10,20H,11H2,(H,17,19)
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InChIKey
SUWMPMSWSJBENV-UHFFFAOYSA-N
Physicochemical Property
logP
2.8086
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
54.26
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 60164937
SID: 144112496
ChEMBL ID
CHEMBL3958794
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
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 63.1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9.75 nM
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 = 158.49 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 63.1 nM