General Information of the Compound
Compound ID
CP0082558
Compound Name
2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
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Structure
Formula
C26H22ClF3N4O2
Molecular Weight
514.935
Canonical SMILES
Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3cc(ccc3F)C(F)F)c3OC(C)(C)Cc3c2[nH]1
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InChI
InChI=1S/C26H22ClF3N4O2/c1-12-5-4-6-16(27)20(12)33-25-32-19-10-14(22-15(21(19)34-25)11-26(2,3)36-22)24(35)31-18-9-13(23(29)30)7-8-17(18)28/h4-10,23H,11H2,1-3H3,(H,31,35)(H2,32,33,34)
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InChIKey
BINMTHFSOVKPHG-UHFFFAOYSA-N
Physicochemical Property
logP
7.31082
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
79.04
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 67503727
ChEMBL ID
CHEMBL4226413
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 = 10 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 162 nM