General Information of the Compound
Compound ID
CP0470788
Compound Name
2-(2,6-dichloroanilino)-7,7-dimethyl-N-phenyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
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Structure
Formula
C24H20Cl2N4O2
Molecular Weight
467.356
Canonical SMILES
CC1(C)Cc2c(O1)c(cc1nc(Nc3c(Cl)cccc3Cl)[nH]c21)C(=O)Nc1ccccc1
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InChI
InChI=1S/C24H20Cl2N4O2/c1-24(2)12-15-19-18(28-23(29-19)30-20-16(25)9-6-10-17(20)26)11-14(21(15)32-24)22(31)27-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,27,31)(H2,28,29,30)
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InChIKey
BLNWVZLHGRFCFA-UHFFFAOYSA-N
Physicochemical Property
logP
6.5791
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
79.04
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: 67503753
ChEMBL ID
CHEMBL4204420
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
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 4.1 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 4.1 nM
   TI
   LI
   LO
   TS