General Information of the Compound
Compound ID
CP0574927
Compound Name
(R/S) 3-[3- ({Cyclopentyl[4-(6- methylpyridin-3-yl)- phenyl]acetyl}amino)-2- methylphenyl]propanoic acid
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Structure
Formula
C29H32N2O3
Molecular Weight
456.586
Canonical SMILES
Cc1ccc(cn1)-c1ccc(cc1)C(C1CCCC1)C(=O)Nc1cccc(CCC(O)=O)c1C
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InChI
InChI=1S/C29H32N2O3/c1-19-10-11-25(18-30-19)22-12-14-24(15-13-22)28(23-6-3-4-7-23)29(34)31-26-9-5-8-21(20(26)2)16-17-27(32)33/h5,8-15,18,23,28H,3-4,6-7,16-17H2,1-2H3,(H,31,34)(H,32,33)
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InChIKey
DMZUAELZDQPIBP-UHFFFAOYSA-N
Physicochemical Property
logP
6.29514
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: 121426906
ChEMBL ID
CHEMBL4463147
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 = 299 nM
   TI
   LI
   LO
   TS