General Information of the Compound
Compound ID
CP0484518
Compound Name
2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
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Structure
Formula
C22H22ClF3N4O2S2
Molecular Weight
531.025
Canonical SMILES
CCCCCCC(Sc1nc(Cl)cc(Nc2nc(cs2)-c2ccc(cc2)C(F)(F)F)n1)C(O)=O
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InChI
InChI=1S/C22H22ClF3N4O2S2/c1-2-3-4-5-6-16(19(31)32)34-21-28-17(23)11-18(30-21)29-20-27-15(12-33-20)13-7-9-14(10-8-13)22(24,25)26/h7-12,16H,2-6H2,1H3,(H,31,32)(H,27,28,29,30)
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InChIKey
SBEGOPYNOFEYQY-UHFFFAOYSA-N
Physicochemical Property
logP
7.5316
Rotatable Bonds
11
Heavy Atom Count
34
Polar Areas
88
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 72735241
ChEMBL ID
CHEMBL3094420
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
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 400 nM
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