General Information of the Compound
Compound ID
CP0469452
Compound Name
3-[3-[[(2R)-2-cyclopentyl-2-(4-pyridin-3-ylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid
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Structure
Formula
C28H30N2O3
Molecular Weight
442.559
Canonical SMILES
Cc1c(CCC(O)=O)cccc1NC(=O)[C@H](C1CCCC1)c1ccc(cc1)-c1cccnc1
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InChI
InChI=1S/C28H30N2O3/c1-19-20(15-16-26(31)32)8-4-10-25(19)30-28(33)27(22-6-2-3-7-22)23-13-11-21(12-14-23)24-9-5-17-29-18-24/h4-5,8-14,17-18,22,27H,2-3,6-7,15-16H2,1H3,(H,30,33)(H,31,32)/t27-/m1/s1
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InChIKey
WJUCIXIGHFBKRK-HHHXNRCGSA-N
Physicochemical Property
logP
5.98672
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: 155525752
ChEMBL ID
CHEMBL4457928
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 = 270 nM
   TI
   LI
   LO
   TS