General Information of the Compound
Compound ID
CP0467893
Compound Name
2-[3-[[2-[4-(5-chloropyridin-3-yl)phenyl]-2-cyclopentylacetyl]amino]-N,2-dimethylanilino]acetic acid
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Structure
Formula
C28H30ClN3O3
Molecular Weight
492.019
Canonical SMILES
CN(CC(O)=O)c1cccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C
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InChI
InChI=1S/C28H30ClN3O3/c1-18-24(8-5-9-25(18)32(2)17-26(33)34)31-28(35)27(20-6-3-4-7-20)21-12-10-19(11-13-21)22-14-23(29)16-30-15-22/h5,8-16,20,27H,3-4,6-7,17H2,1-2H3,(H,31,35)(H,33,34)
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InChIKey
SRDXRPFGRDRORW-UHFFFAOYSA-N
Physicochemical Property
logP
6.14372
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
82.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 132223627
ChEMBL ID
CHEMBL4458665
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 = 44 nM
   TI
   LI
   LO
   TS