General Information of the Compound
Compound ID
CP0414260
Compound Name
US9056843, 67
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Structure
Formula
C16H11F3N4O3
Molecular Weight
364.283
Canonical SMILES
COc1cc(NC(=O)c2ccc(cc2)-c2noc(n2)C(F)(F)F)ccn1
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InChI
InChI=1S/C16H11F3N4O3/c1-25-12-8-11(6-7-20-12)21-14(24)10-4-2-9(3-5-10)13-22-15(26-23-13)16(17,18)19/h2-8H,1H3,(H,20,21,24)
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InChIKey
SNHBOCUHRATDMD-UHFFFAOYSA-N
Physicochemical Property
logP
3.4113
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
90.14
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 71230874
SID: 163462817
ChEMBL ID
CHEMBL3692603
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 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00994, Histone deacetylase 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 160 nM
   TI
   LI
   LO
   TS
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 = 8300 nM
   TI
   LI
   LO
   TS