General Information of the Compound
Compound ID
CP0399368
Compound Name
4-fluoro-3-(1-methylpiperidin-4-yl)oxy-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzamide
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Structure
Formula
C20H26FN3O3
Molecular Weight
375.444
Canonical SMILES
CC(C)c1cc(CNC(=O)c2ccc(F)c(OC3CCN(C)CC3)c2)on1
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InChI
InChI=1S/C20H26FN3O3/c1-13(2)18-11-16(27-23-18)12-22-20(25)14-4-5-17(21)19(10-14)26-15-6-8-24(3)9-7-15/h4-5,10-11,13,15H,6-9,12H2,1-3H3,(H,22,25)
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InChIKey
WIRGPHHBGZZDQJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.3401
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
67.6
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 134134587
ChEMBL ID
CHEMBL3899143
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 = 467 nM
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