General Information of the Compound
Compound ID
CP0419952
Compound Name
US9216968, 48
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Structure
Formula
C25H18F6N4O2
Molecular Weight
520.433
Canonical SMILES
Cn1cnc2c(cc(NC(=O)c3ccccc3C(F)(F)F)cc12)C(=O)NCc1ccccc1C(F)(F)F
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InChI
InChI=1S/C25H18F6N4O2/c1-35-13-33-21-17(22(36)32-12-14-6-2-4-8-18(14)24(26,27)28)10-15(11-20(21)35)34-23(37)16-7-3-5-9-19(16)25(29,30)31/h2-11,13H,12H2,1H3,(H,32,36)(H,34,37)
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InChIKey
GBDHKTHLHKQDGU-UHFFFAOYSA-N
Physicochemical Property
logP
5.7932
Rotatable Bonds
5
Heavy Atom Count
37
Polar Areas
76.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 71532357
SID: 163527651
ChEMBL ID
CHEMBL3939725
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 = 49.9 nM
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