General Information of the Compound
Compound ID
CP0529747
Compound Name
(R/S) 3-[3-({[4-(5-Chloropyridin-3-yl)phenyl](cyclobutyl)acetyl}amino)-2-methylphenyl]propanoic acid
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Structure
Formula
C27H27ClN2O3
Molecular Weight
462.977
Canonical SMILES
Cc1c(CCC(O)=O)cccc1NC(=O)C(C1CCC1)c1ccc(cc1)-c1cncc(Cl)c1
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InChI
InChI=1S/C27H27ClN2O3/c1-17-18(12-13-25(31)32)4-3-7-24(17)30-27(33)26(20-5-2-6-20)21-10-8-19(9-11-21)22-14-23(28)16-29-15-22/h3-4,7-11,14-16,20,26H,2,5-6,12-13H2,1H3,(H,30,33)(H,31,32)
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InChIKey
CTDNBGDNFAVNQA-UHFFFAOYSA-N
Physicochemical Property
logP
6.25002
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
79.29
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
33

"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: 121426923
ChEMBL ID
CHEMBL4526939
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 = 72 nM
   TI
   LI
   LO
   TS