General Information of the Compound
Compound ID
CP0527293
Compound Name
US9216968, 45
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Structure
Formula
C26H19F6N5O3
Molecular Weight
563.458
Canonical SMILES
NC(=O)Cc1nc2c(cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1)C(=O)NCc1ccccc1C(F)(F)F
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InChI
InChI=1S/C26H19F6N5O3/c27-25(28,29)17-7-3-1-5-13(17)12-34-23(39)16-9-14(10-19-22(16)37-21(36-19)11-20(33)38)35-24(40)15-6-2-4-8-18(15)26(30,31)32/h1-10H,11-12H2,(H2,33,38)(H,34,39)(H,35,40)(H,36,37)
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InChIKey
NEWHHBJWSJQXIC-UHFFFAOYSA-N
Physicochemical Property
logP
4.8106
Rotatable Bonds
7
Heavy Atom Count
40
Polar Areas
129.97
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
40

"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: 90229274
ChEMBL ID
CHEMBL3938616
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 = 4.9 nM
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