General Information of the Compound
Compound ID
CP0573749
Compound Name
15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
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Structure
Formula
C21H11F4N3O
Molecular Weight
397.331
Canonical SMILES
Fc1ccc2c3nc([nH]c3c3cc[nH]c(=O)c3c2c1)-c1ccccc1C(F)(F)F
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InChI
InChI=1S/C21H11F4N3O/c22-10-5-6-11-14(9-10)16-13(7-8-26-20(16)29)18-17(11)27-19(28-18)12-3-1-2-4-15(12)21(23,24)25/h1-9H,(H,26,29)(H,27,28)
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InChIKey
MAMAXAVBDDWYKF-UHFFFAOYSA-N
Physicochemical Property
logP
5.3825
Rotatable Bonds
1
Heavy Atom Count
29
Polar Areas
61.54
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
29

"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: 22574175
ChEMBL ID
CHEMBL411326
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 = 560 nM
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