General Information of the Compound
Compound ID
CP0576206
Compound Name
3-[3-[[2-[4-(5-chloropyridin-3-yl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid
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Structure
Formula
C28H28ClN3O4
Molecular Weight
506.002
Canonical SMILES
CN1CCC(C(C(=O)Nc2cccc(CCC(O)=O)c2C)c2ccc(cc2)-c2cncc(Cl)c2)C1=O
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InChI
InChI=1S/C28H28ClN3O4/c1-17-18(10-11-25(33)34)4-3-5-24(17)31-27(35)26(23-12-13-32(2)28(23)36)20-8-6-19(7-9-20)21-14-22(29)16-30-15-21/h3-9,14-16,23,26H,10-13H2,1-2H3,(H,31,35)(H,33,34)
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InChIKey
MLBTZVKJCAQEHY-UHFFFAOYSA-N
Physicochemical Property
logP
4.92822
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
99.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
36

"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: 155529702
ChEMBL ID
CHEMBL4463141
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 > 20000 nM
   TI
   LI
   LO
   TS