General Information of the Compound
Compound ID
CP0071979
Compound Name
4-methoxy-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
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Structure
Formula
C23H33N3O4
Molecular Weight
415.534
Canonical SMILES
COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1cc(no1)C(C)C
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InChI
InChI=1S/C23H33N3O4/c1-15(2)20-13-19(30-25-20)14-24-23(27)17-6-7-21(28-5)22(12-17)29-18-8-10-26(11-9-18)16(3)4/h6-7,12-13,15-16,18H,8-11,14H2,1-5H3,(H,24,27)
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InChIKey
IRQYACHFLTWGHT-UHFFFAOYSA-N
Physicochemical Property
logP
3.9882
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
76.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 24817638
ChEMBL ID
CHEMBL1872483
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 = 100 nM
   TI
   LI
   LO
   TS
2
IC50 = 240 nM
   TI
   LI
   LO
   TS