General Information of the Compound
Compound ID
CP0533832
Compound Name
3-[3-[[2-[4-(5-chloropyridin-3-yl)phenyl]-2-cyclopentylacetyl]amino]-6-fluoro-2-methylphenyl]propanoic acid
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Structure
Formula
C28H28ClFN2O3
Molecular Weight
494.994
Canonical SMILES
Cc1c(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)ccc(F)c1CCC(O)=O
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InChI
InChI=1S/C28H28ClFN2O3/c1-17-23(10-13-26(33)34)24(30)11-12-25(17)32-28(35)27(19-4-2-3-5-19)20-8-6-18(7-9-20)21-14-22(29)16-31-15-21/h6-9,11-12,14-16,19,27H,2-5,10,13H2,1H3,(H,32,35)(H,33,34)
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InChIKey
QKEDBNBCEXEBSG-UHFFFAOYSA-N
Physicochemical Property
logP
6.77922
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
79.29
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
35

"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: 132223635
ChEMBL ID
CHEMBL4438452
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 = 69 nM
   TI
   LI
   LO
   TS