General Information of the Compound
Compound ID
CP0578888
Compound Name
3-[3-[[2-[4-(5-chloropyridin-3-yl)phenyl]-2-(oxolan-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid
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Structure
Formula
C27H27ClN2O4
Molecular Weight
478.976
Canonical SMILES
Cc1c(CCC(O)=O)cccc1NC(=O)C(C1CCOC1)c1ccc(cc1)-c1cncc(Cl)c1
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InChI
InChI=1S/C27H27ClN2O4/c1-17-18(9-10-25(31)32)3-2-4-24(17)30-27(33)26(21-11-12-34-16-21)20-7-5-19(6-8-20)22-13-23(28)15-29-14-22/h2-8,13-15,21,26H,9-12,16H2,1H3,(H,30,33)(H,31,32)
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InChIKey
WGRRZRVPCRHWRA-UHFFFAOYSA-N
Physicochemical Property
logP
5.48642
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
88.52
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 155532421
ChEMBL ID
CHEMBL4467959
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: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 1960 nM
   TI
   LI
   LO
   TS