General Information of the Compound
Compound ID
CP0555008
Compound Name
-2-(3-{[2-cyclopentyl-2-{4-[5-chloropyridin-3-yl]phenyl}acetyl]amino}-2-methylphenyl)cyclopropanecarboxylic acid
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Structure
Formula
C29H29ClN2O3
Molecular Weight
489.015
Canonical SMILES
Cc1c(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)cccc1C1CC1C(O)=O
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InChI
InChI=1S/C29H29ClN2O3/c1-17-23(24-14-25(24)29(34)35)7-4-8-26(17)32-28(33)27(19-5-2-3-6-19)20-11-9-18(10-12-20)21-13-22(30)16-31-15-21/h4,7-13,15-16,19,24-25,27H,2-3,5-6,14H2,1H3,(H,32,33)(H,34,35)
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InChIKey
TZVOLYZIRGQFOF-UHFFFAOYSA-N
Physicochemical Property
logP
6.81102
Rotatable Bonds
7
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: 121417175
ChEMBL ID
CHEMBL4440883
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 = 30 nM
   TI
   LI
   LO
   TS