General Information of the Compound
Compound ID
CP0467890
Compound Name
3-[4-[[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)CCc1ccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)cc1
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InChI
InChI=1S/C27H27ClN2O3/c28-23-15-22(16-29-17-23)19-8-10-21(11-9-19)26(20-3-1-2-4-20)27(33)30-24-12-5-18(6-13-24)7-14-25(31)32/h5-6,8-13,15-17,20,26H,1-4,7,14H2,(H,30,33)(H,31,32)
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InChIKey
SBURKNOJWUKYRD-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: 155525210
ChEMBL ID
CHEMBL4455187
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 > 20000 nM
   TI
   LI
   LO
   TS