General Information of the Compound
Compound ID
CP0416837
Compound Name
2-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-7-methyl-3H-furo[3,2-e]benzimidazole-5-carboxamide
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Structure
Formula
C23H15ClF2N4O2
Molecular Weight
452.848
Canonical SMILES
Cc1cc2c3[nH]c(Nc4c(F)cccc4Cl)nc3cc(C(=O)Nc3ccc(F)cc3)c2o1
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InChI
InChI=1S/C23H15ClF2N4O2/c1-11-9-14-19-18(28-23(29-19)30-20-16(24)3-2-4-17(20)26)10-15(21(14)32-11)22(31)27-13-7-5-12(25)6-8-13/h2-10H,1H3,(H,27,31)(H2,28,29,30)
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InChIKey
BLQDUSDPNMSKRZ-UHFFFAOYSA-N
Physicochemical Property
logP
6.54502
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
82.95
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 67503146
ChEMBL ID
CHEMBL3918689
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)  2
1
IC50 = 22 nM
   TI
   LI
   LO
   TS
2
IC50 = 22.5 nM
   TI
   LI
   LO
   TS