General Information of the Compound
Compound ID
CP0379013
Compound Name
4-methoxy-3-(2-morpholin-4-ylethoxy)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzamide
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Structure
Formula
C21H29N3O5
Molecular Weight
403.479
Canonical SMILES
COc1ccc(cc1OCCN1CCOCC1)C(=O)NCc1cc(no1)C(C)C
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InChI
InChI=1S/C21H29N3O5/c1-15(2)18-13-17(29-23-18)14-22-21(25)16-4-5-19(26-3)20(12-16)28-11-8-24-6-9-27-10-7-24/h4-5,12-13,15H,6-11,14H2,1-3H3,(H,22,25)
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InChIKey
VHXWDKDTIPWBEB-UHFFFAOYSA-N
Physicochemical Property
logP
2.4476
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
86.06
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 70678478
ChEMBL ID
CHEMBL3303803
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 = 1770 nM
   TI
   LI
   LO
   TS
2
IC50 = 6120 nM
   TI
   LI
   LO
   TS