General Information of the Compound
Compound ID
CP0538357
Compound Name
(R/S) 3-{3-[(Cyclopentyl{4-[5-(trifluoromethyl)pyridin-3-yl]phenyl}acetyl)amino]-2-methylphenyl}propanoic acid
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Structure
Formula
C29H29F3N2O3
Molecular Weight
510.556
Canonical SMILES
Cc1c(CCC(O)=O)cccc1NC(=O)C(C1CCCC1)c1ccc(cc1)-c1cncc(c1)C(F)(F)F
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InChI
InChI=1S/C29H29F3N2O3/c1-18-19(13-14-26(35)36)7-4-8-25(18)34-28(37)27(21-5-2-3-6-21)22-11-9-20(10-12-22)23-15-24(17-33-16-23)29(30,31)32/h4,7-12,15-17,21,27H,2-3,5-6,13-14H2,1H3,(H,34,37)(H,35,36)
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InChIKey
BQUFVNCYDJQTBE-UHFFFAOYSA-N
Physicochemical Property
logP
7.00552
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
79.29
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
37

"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: 121417157
ChEMBL ID
CHEMBL4464902
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 = 15 nM
   TI
   LI
   LO
   TS