General Information of the Compound
Compound ID
CP0550325
Compound Name
2-[(3,5-dichloropyridin-4-yl)amino]-N-[(4-fluorophenyl)methyl]-7-methyl-3H-furo[3,2-e]benzimidazole-5-carboxamide
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Structure
Formula
C23H16Cl2FN5O2
Molecular Weight
484.318
Canonical SMILES
Cc1cc2c(o1)c(cc1nc(Nc3c(Cl)cncc3Cl)[nH]c21)C(=O)NCc1ccc(F)cc1
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InChI
InChI=1S/C23H16Cl2FN5O2/c1-11-6-14-19-18(29-23(30-19)31-20-16(24)9-27-10-17(20)25)7-15(21(14)33-11)22(32)28-8-12-2-4-13(26)5-3-12/h2-7,9-10H,8H2,1H3,(H,28,32)(H2,27,29,30,31)
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InChIKey
SBHNLGPCLQHRKI-UHFFFAOYSA-N
Physicochemical Property
logP
6.13202
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
95.84
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: 67503326
ChEMBL ID
CHEMBL4206030
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 = 157 nM
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