General Information of the Compound
Compound ID
CP0452679
Compound Name
(3R,4R)-4-[(E)-6-(2-phenylphenyl)hex-5-enyl]piperidine-3-carboxylic acid
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Structure
Formula
C24H29NO2
Molecular Weight
363.501
Canonical SMILES
OC(=O)[C@H]1CNCC[C@H]1CCCC\C=C\c1ccccc1-c1ccccc1
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InChI
InChI=1S/C24H29NO2/c26-24(27)23-18-25-17-16-21(23)13-5-2-1-4-10-20-14-8-9-15-22(20)19-11-6-3-7-12-19/h3-4,6-12,14-15,21,23,25H,1-2,5,13,16-18H2,(H,26,27)/b10-4+/t21-,23+/m1/s1
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InChIKey
NFKWYEPWXOKOAJ-DPZDJSCESA-N
Physicochemical Property
logP
5.2375
Rotatable Bonds
8
Heavy Atom Count
27
Polar Areas
49.33
Hydrogen Bond Donor Count
2
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: 127033573
ChEMBL ID
CHEMBL3775938
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)  2
1
IC50 = 24490.63 nM
   TI
   LI
   LO
   TS
2
Ki = 27415.74 nM
   TI
   LI
   LO
   TS
Protein ID: PT03705, Sodium- and chloride-dependent GABA transporter 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 52239.62 nM
   TI
   LI
   LO
   TS
Protein ID: PT03076, Sodium- and chloride-dependent GABA transporter 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 36728.23 nM
   TI
   LI
   LO
   TS