General Information of the Compound
Compound ID
CP0930769
Compound Name
US9216968, 71
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Structure
Formula
C27H23ClF3N5O2
Molecular Weight
541.961
Canonical SMILES
Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c([C@@H]3CCCN3)nc12
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InChI
InChI=1S/C27H23ClF3N5O2/c1-14-19(28)8-4-9-20(14)35-26(38)17-12-15(13-22-23(17)36-24(34-22)21-10-5-11-32-21)33-25(37)16-6-2-3-7-18(16)27(29,30)31/h2-4,6-9,12-13,21,32H,5,10-11H2,1H3,(H,33,37)(H,34,36)(H,35,38)/t21-/m0/s1
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InChIKey
YPSOCKJCWCDAKB-NRFANRHFSA-N
Physicochemical Property
logP
6.47262
Rotatable Bonds
5
Heavy Atom Count
38
Polar Areas
98.91
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
38

"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: 90229290
ChEMBL ID
CHEMBL3965505
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 33.1 nM
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