General Information of the Compound
Compound ID
CP0433709
Compound Name
2-(6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
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Structure
Formula
C24H11BrClF7N2O
Molecular Weight
591.708
Canonical SMILES
OC(c1ccc2c3[nH]c(nc3c3ccc(Br)cc3c2c1)-c1c(F)cccc1Cl)(C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C24H11BrClF7N2O/c25-11-5-7-13-15(9-11)14-8-10(22(36,23(28,29)30)24(31,32)33)4-6-12(14)19-20(13)35-21(34-19)18-16(26)2-1-3-17(18)27/h1-9,36H,(H,34,35)
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InChIKey
IKPRIIGXZJXYGU-UHFFFAOYSA-N
Physicochemical Property
logP
8.4035
Rotatable Bonds
2
Heavy Atom Count
36
Polar Areas
48.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
36

"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: 24861474
SID: 50093293
ChEMBL ID
CHEMBL585763
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 = 1 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 450 nM
   TI
   LI
   LO
   TS