General Information of the Compound
Compound ID
CP0529745
Compound Name
(R/S) [3-({[4-(5-Chloropyridin-3-yl)phenyl](cyclopentyl)acetyl}amino)-2-methylphenoxy]acetic acid
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Structure
Formula
C27H27ClN2O4
Molecular Weight
478.976
Canonical SMILES
Cc1c(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)cccc1OCC(O)=O
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InChI
InChI=1S/C27H27ClN2O4/c1-17-23(7-4-8-24(17)34-16-25(31)32)30-27(33)26(19-5-2-3-6-19)20-11-9-18(10-12-20)21-13-22(28)15-29-14-21/h4,7-15,19,26H,2-3,5-6,16H2,1H3,(H,30,33)(H,31,32)
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InChIKey
GMALHSWNLMGJLT-UHFFFAOYSA-N
Physicochemical Property
logP
6.08632
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: 121417086
ChEMBL ID
CHEMBL4465808
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 = 32 nM
   TI
   LI
   LO
   TS