General Information of the Compound
Compound ID
CP0574928
Compound Name
3-[5-[[2-[4-(5-chloropyridin-3-yl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
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Structure
Formula
C28H29ClN2O3
Molecular Weight
477.004
Canonical SMILES
Cc1ccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)cc1CCC(O)=O
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InChI
InChI=1S/C28H29ClN2O3/c1-18-6-12-25(15-22(18)11-13-26(32)33)31-28(34)27(20-4-2-3-5-20)21-9-7-19(8-10-21)23-14-24(29)17-30-16-23/h6-10,12,14-17,20,27H,2-5,11,13H2,1H3,(H,31,34)(H,32,33)
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InChIKey
KAXQEQMQRBQYCO-UHFFFAOYSA-N
Physicochemical Property
logP
6.64012
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
79.29
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 155525854
ChEMBL ID
CHEMBL4457658
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 = 980 nM
   TI
   LI
   LO
   TS