General Information of the Compound
Compound ID
CP0443986
Compound Name
(3R,4S)-4-[(E)-6-(2-benzylphenyl)hex-5-enyl]piperidine-3-carboxylic acid
    Show/Hide
Structure
Formula
C25H31NO2
Molecular Weight
377.528
Canonical SMILES
OC(=O)[C@H]1CNCC[C@@H]1CCCC\C=C\c1ccccc1Cc1ccccc1
    Show/Hide
InChI
InChI=1S/C25H31NO2/c27-25(28)24-19-26-17-16-22(24)14-7-2-1-6-12-21-13-8-9-15-23(21)18-20-10-4-3-5-11-20/h3-6,8-13,15,22,24,26H,1-2,7,14,16-19H2,(H,27,28)/b12-6+/t22-,24-/m0/s1
    Show/Hide
InChIKey
RHIVSMCGABWAAF-PLHKZDMOSA-N
Physicochemical Property
logP
5.1613
Rotatable Bonds
9
Heavy Atom Count
28
Polar Areas
49.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
28

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 127033572
ChEMBL ID
CHEMBL3775918
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: 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 = 23988.33 nM
   TI
   LI
   LO
   TS