General Information of the Compound
Compound ID
CP0561794
Compound Name
2-(2,6-dichloroanilino)-N-(2,6-difluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
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Structure
Formula
C24H18Cl2F2N4O2
Molecular Weight
503.336
Canonical SMILES
CC1(C)Cc2c(O1)c(cc1nc(Nc3c(Cl)cccc3Cl)[nH]c21)C(=O)Nc1c(F)cccc1F
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InChI
InChI=1S/C24H18Cl2F2N4O2/c1-24(2)10-12-18-17(29-23(31-18)32-19-13(25)5-3-6-14(19)26)9-11(21(12)34-24)22(33)30-20-15(27)7-4-8-16(20)28/h3-9H,10H2,1-2H3,(H,30,33)(H2,29,31,32)
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InChIKey
OWWGNLVYRPJIMB-UHFFFAOYSA-N
Physicochemical Property
logP
6.8573
Rotatable Bonds
4
Heavy Atom Count
34
Polar Areas
79.04
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 56970017
SID: 135690416
ChEMBL ID
CHEMBL4226878
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 = 6.4 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 15 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 661 nM