General Information of the Compound
Compound ID
CP0538358
Compound Name
3-[3-[[2-[4-(5-chloropyridin-3-yl)phenyl]-2-cyclopentylacetyl]amino]phenyl]propanoic acid
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Structure
Formula
C27H27ClN2O3
Molecular Weight
462.977
Canonical SMILES
OC(=O)CCc1cccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1
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InChI
InChI=1S/C27H27ClN2O3/c28-23-15-22(16-29-17-23)19-9-11-21(12-10-19)26(20-5-1-2-6-20)27(33)30-24-7-3-4-18(14-24)8-13-25(31)32/h3-4,7,9-12,14-17,20,26H,1-2,5-6,8,13H2,(H,30,33)(H,31,32)
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InChIKey
NSMKVJKCKBCJEE-UHFFFAOYSA-N
Physicochemical Property
logP
6.3317
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: 155547839
ChEMBL ID
CHEMBL4535504
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 = 3090 nM
   TI
   LI
   LO
   TS