General Information of the Compound
Compound ID
CP0397522
Compound Name
1-[2-[(Z)-2-[5-fluoro-2-(2-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid
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Structure
Formula
C23H23F2NO4
Molecular Weight
415.436
Canonical SMILES
OC(=O)C1CCCN(CCO\C=C/c2cc(F)ccc2C(=O)c2ccccc2F)C1
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InChI
InChI=1S/C23H23F2NO4/c24-18-7-8-19(22(27)20-5-1-2-6-21(20)25)16(14-18)9-12-30-13-11-26-10-3-4-17(15-26)23(28)29/h1-2,5-9,12,14,17H,3-4,10-11,13,15H2,(H,28,29)/b12-9-
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InChIKey
YHZWVKZUCDXZTB-XFXZXTDPSA-N
Physicochemical Property
logP
3.9797
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
66.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 71660410
ChEMBL ID
CHEMBL2387665
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: PT03285, Sodium- and chloride-dependent GABA transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 3019.95 nM
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