General Information of the Compound
Compound ID
CP0517658
Compound Name
(2R/S)-3-[3-({(2R/S)-2-[4-(5-Chloropyridin-3-yl)phenyl]-2-cyclopentylacetyl}amino)-2-methylphenyl]-2-methylpropanoic acid
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Structure
Formula
C29H31ClN2O3
Molecular Weight
491.031
Canonical SMILES
CC(Cc1cccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C)C(O)=O
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InChI
InChI=1S/C29H31ClN2O3/c1-18(29(34)35)14-23-8-5-9-26(19(23)2)32-28(33)27(21-6-3-4-7-21)22-12-10-20(11-13-22)24-15-25(30)17-31-16-24/h5,8-13,15-18,21,27H,3-4,6-7,14H2,1-2H3,(H,32,33)(H,34,35)
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InChIKey
ZKESDPLLYKBBLM-UHFFFAOYSA-N
Physicochemical Property
logP
6.88612
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: 121426852
ChEMBL ID
CHEMBL4582020
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 = 245 nM
   TI
   LI
   LO
   TS