General Information of the Compound
Compound ID
CP0377491
Compound Name
2-(2-chloro-6-fluoroanilino)-N-[4-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
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Structure
Formula
C23H15ClF4N4O3
Molecular Weight
506.843
Canonical SMILES
Fc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3ccc(cc3)C(F)(F)F)c3OCCOc3c2[nH]1
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InChI
InChI=1S/C23H15ClF4N4O3/c24-14-2-1-3-15(25)17(14)31-22-30-16-10-13(19-20(18(16)32-22)35-9-8-34-19)21(33)29-12-6-4-11(5-7-12)23(26,27)28/h1-7,10H,8-9H2,(H,29,33)(H2,30,31,32)
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InChIKey
IOHYBYFMVKIMJD-UHFFFAOYSA-N
Physicochemical Property
logP
6.1413
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
88.27
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
35

"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: 71765924
ChEMBL ID
CHEMBL3909776
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 13.4 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 38.39 nM
   TI
   LI
   LO
   TS