General Information of the Compound
Compound ID
CP0555012
Compound Name
3-[3-[2-[4-(5-chloropyridin-3-yl)phenyl]propanoylamino]-2-methylphenyl]propanoic acid
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Structure
Formula
C24H23ClN2O3
Molecular Weight
422.912
Canonical SMILES
CC(C(=O)Nc1cccc(CCC(O)=O)c1C)c1ccc(cc1)-c1cncc(Cl)c1
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InChI
InChI=1S/C24H23ClN2O3/c1-15-17(10-11-23(28)29)4-3-5-22(15)27-24(30)16(2)18-6-8-19(9-7-18)20-12-21(25)14-26-13-20/h3-9,12-14,16H,10-11H2,1-2H3,(H,27,30)(H,28,29)
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InChIKey
VNHSMTWXGHWKLW-UHFFFAOYSA-N
Physicochemical Property
logP
5.46982
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
79.29
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 155550498
ChEMBL ID
CHEMBL4569524
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 = 8510 nM
   TI
   LI
   LO
   TS