General Information of the Compound
Compound ID
CP0470787
Compound Name
2-(2-chloro-6-fluoroanilino)-N-(5-chloropyridin-2-yl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
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Structure
Formula
C23H18Cl2FN5O2
Molecular Weight
486.334
Canonical SMILES
CC1(C)Cc2c(O1)c(cc1nc(Nc3c(F)cccc3Cl)[nH]c21)C(=O)Nc1ccc(Cl)cn1
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InChI
InChI=1S/C23H18Cl2FN5O2/c1-23(2)9-13-18-16(28-22(30-18)31-19-14(25)4-3-5-15(19)26)8-12(20(13)33-23)21(32)29-17-7-6-11(24)10-27-17/h3-8,10H,9H2,1-2H3,(H,27,29,32)(H2,28,30,31)
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InChIKey
YZCYOVCVSFFIAH-UHFFFAOYSA-N
Physicochemical Property
logP
6.1132
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
91.93
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 56970893
SID: 135691304
ChEMBL ID
CHEMBL4206993
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 = 21 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 29 nM
   TI
   LI
   LO
   TS