General Information of the Compound
Compound ID
CP0430971
Compound Name
1,1'-(2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazole-6,9-diyl)diethanone
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Structure
Formula
C25H16ClFN2O2
Molecular Weight
430.866
Canonical SMILES
CC(=O)c1ccc2c3nc([nH]c3c3ccc(cc3c2c1)C(C)=O)-c1c(F)cccc1Cl
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InChI
InChI=1S/C25H16ClFN2O2/c1-12(30)14-6-8-16-18(10-14)19-11-15(13(2)31)7-9-17(19)24-23(16)28-25(29-24)22-20(26)4-3-5-21(22)27/h3-11H,1-2H3,(H,28,29)
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InChIKey
GYLCVDCVXPCNMH-UHFFFAOYSA-N
Physicochemical Property
logP
6.734
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
62.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 45487816
ChEMBL ID
CHEMBL565831
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 = 122 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS