General Information of the Compound
Compound ID
CP0434894
Compound Name
methyl 7-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
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Structure
Formula
C24H23NO7
Molecular Weight
437.448
Canonical SMILES
COC(=O)C1Cc2ccc(OCCc3nc(oc3C)-c3cccc(OC)c3)cc2OC1=O
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InChI
InChI=1S/C24H23NO7/c1-14-20(25-22(31-14)16-5-4-6-17(11-16)28-2)9-10-30-18-8-7-15-12-19(23(26)29-3)24(27)32-21(15)13-18/h4-8,11,13,19H,9-10,12H2,1-3H3
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InChIKey
LOADVFFIHKSVTC-UHFFFAOYSA-N
Physicochemical Property
logP
3.53082
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
97.09
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
32

"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: 25148015
SID: 56480129
ChEMBL ID
CHEMBL514441
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: PT00910, Peroxisome proliferator-activated receptor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 1200 nM
   TI
   LI
   LO
   TS
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 100 nM
   TI
   LI
   LO
   TS