General Information of the Compound
Compound ID
CP0561869
Compound Name
(R/S) 3-[3-({Cyclopentyl[4-(5-fluoropyridin-3-yl)phenyl]acetyl}amino)-2-methylphenyl]propanoic acid
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Structure
Formula
C28H29FN2O3
Molecular Weight
460.549
Canonical SMILES
Cc1c(CCC(O)=O)cccc1NC(=O)C(C1CCCC1)c1ccc(cc1)-c1cncc(F)c1
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InChI
InChI=1S/C28H29FN2O3/c1-18-19(13-14-26(32)33)7-4-8-25(18)31-28(34)27(21-5-2-3-6-21)22-11-9-20(10-12-22)23-15-24(29)17-30-16-23/h4,7-12,15-17,21,27H,2-3,5-6,13-14H2,1H3,(H,31,34)(H,32,33)
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InChIKey
BQZCIPSDARTPJF-UHFFFAOYSA-N
Physicochemical Property
logP
6.12582
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: 121426879
ChEMBL ID
CHEMBL4548001
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 = 162 nM
   TI
   LI
   LO
   TS