General Information of the Compound
Compound ID
CP0519263
Compound Name
3-[3-[[(2R)-2-[4-(5-chloropyridin-3-yl)-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
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Structure
Formula
C28H28ClFN2O3
Molecular Weight
494.994
Canonical SMILES
Cc1c(CCC(O)=O)cccc1NC(=O)[C@H](C1CCCC1)c1ccc(c(F)c1)-c1cncc(Cl)c1
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InChI
InChI=1S/C28H28ClFN2O3/c1-17-18(10-12-26(33)34)7-4-8-25(17)32-28(35)27(19-5-2-3-6-19)20-9-11-23(24(30)14-20)21-13-22(29)16-31-15-21/h4,7-9,11,13-16,19,27H,2-3,5-6,10,12H2,1H3,(H,32,35)(H,33,34)/t27-/m1/s1
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InChIKey
OZUBHMWSFYBJDO-HHHXNRCGSA-N
Physicochemical Property
logP
6.77922
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: 121417020
ChEMBL ID
CHEMBL4454773
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 = 18 nM
   TI
   LI
   LO
   TS