General Information of the Compound
Compound ID
CP0433301
Compound Name
(2R,4S)-2-(4-benzhydrylidenepiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxypentanamide
    Show/Hide
Structure
Formula
C30H33FN2O2
Molecular Weight
472.604
Canonical SMILES
C[C@H](O)C[C@@H](N1CCC(CC1)=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(F)cc1
    Show/Hide
InChI
InChI=1S/C30H33FN2O2/c1-22(34)20-28(30(35)32-21-23-12-14-27(31)15-13-23)33-18-16-26(17-19-33)29(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,22,28,34H,16-21H2,1H3,(H,32,35)/t22-,28+/m0/s1
    Show/Hide
InChIKey
YILCVYZMGWZDMI-RBISFHTESA-N
Physicochemical Property
logP
5.1793
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
52.57
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
35

"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: 71769658
ChEMBL ID
CHEMBL2414169
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 = 34673.69 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 = 100000 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 = 54954.09 nM
   TI
   LI
   LO
   TS