General Information of the Compound
Compound ID
CP0570948
Compound Name
(R/S) 3-[3-({[4-(5-Chloropyridin-3-yl)-3-methylphenyl](cyclopentyl)acetyl}amino)-2-methylphenyl]propanoic acid
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Structure
Formula
C29H31ClN2O3
Molecular Weight
491.031
Canonical SMILES
Cc1cc(ccc1-c1cncc(Cl)c1)C(C1CCCC1)C(=O)Nc1cccc(CCC(O)=O)c1C
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InChI
InChI=1S/C29H31ClN2O3/c1-18-14-22(10-12-25(18)23-15-24(30)17-31-16-23)28(21-6-3-4-7-21)29(35)32-26-9-5-8-20(19(26)2)11-13-27(33)34/h5,8-10,12,14-17,21,28H,3-4,6-7,11,13H2,1-2H3,(H,32,35)(H,33,34)
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InChIKey
GAZFWMPSEBFSJH-UHFFFAOYSA-N
Physicochemical Property
logP
6.94854
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
79.29
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
35

"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: 121426960
ChEMBL ID
CHEMBL4580607
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 = 46 nM
   TI
   LI
   LO
   TS