General Information of the Compound
Compound ID
CP0534056
Compound Name
N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
    Show/Hide
Structure
Formula
C22H31N3O3
Molecular Weight
385.508
Canonical SMILES
CC(C)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cc(no1)C(C)C
    Show/Hide
InChI
InChI=1S/C22H31N3O3/c1-15(2)21-13-20(28-24-21)14-23-22(26)17-6-5-7-19(12-17)27-18-8-10-25(11-9-18)16(3)4/h5-7,12-13,15-16,18H,8-11,14H2,1-4H3,(H,23,26)
    Show/Hide
InChIKey
PQKHEYYAEDADKL-UHFFFAOYSA-N
Physicochemical Property
logP
3.9796
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
67.6
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 134139392
ChEMBL ID
CHEMBL3923550
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: PT03899, High affinity choline transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1840 nM
   TI
   LI
   LO
   TS