General Information of the Compound
Compound ID
CP0564713
Compound Name
(6E)-6-[(E)-3-(4-fluorophenyl)prop-2-enylidene]cyclohex-2-en-1-one
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Structure
Formula
C15H13FO
Molecular Weight
228.266
Canonical SMILES
Fc1ccc(\C=C\C=C2/CCC=CC2=O)cc1
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InChI
InChI=1S/C15H13FO/c16-14-10-8-12(9-11-14)4-3-6-13-5-1-2-7-15(13)17/h2-4,6-11H,1,5H2/b4-3+,13-6+
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InChIKey
ZTVSZKAYYZEJGI-HNVWBLJASA-N
Physicochemical Property
logP
3.6844
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
17.07
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
17

"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: 155667039
ChEMBL ID
CHEMBL4763453
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: PT04172, Thioredoxin reductase 1, cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000400 BEL-7402/5-FU Homo sapiens (Human)  1
1
IC50 = 600 nM
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