General Information of the Compound
Compound ID
CP0473898
Compound Name
1-(6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl)ethanone
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Structure
Formula
C23H13BrClFN2O
Molecular Weight
467.725
Canonical SMILES
CC(=O)c1ccc2c3[nH]c(nc3c3ccc(Br)cc3c2c1)-c1c(F)cccc1Cl
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InChI
InChI=1S/C23H13BrClFN2O/c1-11(29)12-5-7-14-16(9-12)17-10-13(24)6-8-15(17)22-21(14)27-23(28-22)20-18(25)3-2-4-19(20)26/h2-10H,1H3,(H,27,28)
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InChIKey
QNDJSXHJXDKQDJ-UHFFFAOYSA-N
Physicochemical Property
logP
7.2939
Rotatable Bonds
2
Heavy Atom Count
29
Polar Areas
45.75
Hydrogen Bond Donor Count
1
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: 45487804
ChEMBL ID
CHEMBL568576
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 = 8 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 330 nM
   TI
   LI
   LO
   TS