General Information of the Compound
Compound ID
CP0550327
Compound Name
N-cyclohexyl-2-[(3,5-dichloropyridin-4-yl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
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Structure
Formula
C23H25Cl2N5O2
Molecular Weight
474.392
Canonical SMILES
CC1(C)Cc2c(O1)c(cc1nc(Nc3c(Cl)cncc3Cl)[nH]c21)C(=O)NC1CCCCC1
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InChI
InChI=1S/C23H25Cl2N5O2/c1-23(2)9-14-18-17(28-22(29-18)30-19-15(24)10-26-11-16(19)25)8-13(20(14)32-23)21(31)27-12-6-4-3-5-7-12/h8,10-12H,3-7,9H2,1-2H3,(H,27,31)(H2,26,28,29,30)
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InChIKey
HIJAFBPWXWHMOA-UHFFFAOYSA-N
Physicochemical Property
logP
5.7843
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
91.93
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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: 56968260
SID: 135688615
ChEMBL ID
CHEMBL4218250
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 = 6.3 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 12 nM
   TI
   LI
   LO
   TS