General Information of the Compound
Compound ID
CP0180023
Compound Name
methyl 4-[[2-(2-methoxyphenyl)-4-methyl-1,3-oxazol-5-yl]methoxy]benzoate
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Structure
Formula
C20H19NO5
Molecular Weight
353.374
Canonical SMILES
COC(=O)c1ccc(OCc2oc(nc2C)-c2ccccc2OC)cc1
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InChI
InChI=1S/C20H19NO5/c1-13-18(12-25-15-10-8-14(9-11-15)20(22)24-3)26-19(21-13)16-6-4-5-7-17(16)23-2/h4-11H,12H2,1-3H3
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InChIKey
SRSMLFMLORSOQO-UHFFFAOYSA-N
Physicochemical Property
logP
4.02422
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
70.79
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 145976191
ChEMBL ID
CHEMBL4207360
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: PT02378, Vitamin D3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  2
1
IC50 = 4850 nM
   TI
   LI
   LO
   TS
2
IC50 = 17900 nM
   TI
   LI
   LO
   TS