General Information of the Compound
Compound ID
CP0538361
Compound Name
3-[3-[[2-[4-(5-chloropyridin-3-yl)phenyl]-2-cyclopentylacetyl]amino]-2-(trifluoromethoxy)phenyl]propanoic acid
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Structure
Formula
C28H26ClF3N2O4
Molecular Weight
546.973
Canonical SMILES
OC(=O)CCc1cccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1OC(F)(F)F
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InChI
InChI=1S/C28H26ClF3N2O4/c29-22-14-21(15-33-16-22)17-8-10-19(11-9-17)25(18-4-1-2-5-18)27(37)34-23-7-3-6-20(12-13-24(35)36)26(23)38-28(30,31)32/h3,6-11,14-16,18,25H,1-2,4-5,12-13H2,(H,34,37)(H,35,36)
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InChIKey
LFTVZMVEPZJEEN-UHFFFAOYSA-N
Physicochemical Property
logP
7.2303
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
88.52
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
38

"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: 155536880
ChEMBL ID
CHEMBL4474446
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