General Information of the Compound
Compound ID
CP0052185
Compound Name
4-methoxy-3-(2-piperidin-1-ylethoxy)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzamide
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Structure
Formula
C22H31N3O4
Molecular Weight
401.507
Canonical SMILES
COc1ccc(cc1OCCN1CCCCC1)C(=O)NCc1cc(no1)C(C)C
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InChI
InChI=1S/C22H31N3O4/c1-16(2)19-14-18(29-24-19)15-23-22(26)17-7-8-20(27-3)21(13-17)28-12-11-25-9-5-4-6-10-25/h7-8,13-14,16H,4-6,9-12,15H2,1-3H3,(H,23,26)
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InChIKey
UFFYJUZFFYYLGA-UHFFFAOYSA-N
Physicochemical Property
logP
3.6013
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
76.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 70678458
ChEMBL ID
CHEMBL3303792
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)  2
1
IC50 = 530 nM
   TI
   LI
   LO
   TS
2
IC50 = 760 nM
   TI
   LI
   LO
   TS