General Information of the Compound
Compound ID
CP0405189
Compound Name
9,9,9-trifluoro-8-oxo-N-(3-phenylphenyl)nonanamide
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Structure
Formula
C21H22F3NO2
Molecular Weight
377.406
Canonical SMILES
FC(F)(F)C(=O)CCCCCCC(=O)Nc1cccc(c1)-c1ccccc1
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InChI
InChI=1S/C21H22F3NO2/c22-21(23,24)19(26)13-6-1-2-7-14-20(27)25-18-12-8-11-17(15-18)16-9-4-3-5-10-16/h3-5,8-12,15H,1-2,6-7,13-14H2,(H,25,27)
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InChIKey
MURSHQSEWWUKLX-UHFFFAOYSA-N
Physicochemical Property
logP
5.7641
Rotatable Bonds
9
Heavy Atom Count
27
Polar Areas
46.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
27

"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: 25023793
ChEMBL ID
CHEMBL115011
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1400 nM
   TI
   LI
   LO
   TS
Protein ID: PT00995, Histone deacetylase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 120 nM
   TI
   LI
   LO
   TS
Protein ID: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1700 nM
   TI
   LI
   LO
   TS