General Information of the Compound
Compound ID
CP0570199
Compound Name
5-[(3-chlorophenoxy)methyl]-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]furan-2-carboxamide
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Structure
Formula
C25H25ClN4O4
Molecular Weight
480.952
Canonical SMILES
Clc1cccc(OCc2ccc(o2)C(=O)Nc2nc3ccccc3n2CCN2CCOCC2)c1
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InChI
InChI=1S/C25H25ClN4O4/c26-18-4-3-5-19(16-18)33-17-20-8-9-23(34-20)24(31)28-25-27-21-6-1-2-7-22(21)30(25)11-10-29-12-14-32-15-13-29/h1-9,16H,10-15,17H2,(H,27,28,31)
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InChIKey
MUIZPZRGJFFIQB-UHFFFAOYSA-N
Physicochemical Property
logP
4.4462
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
81.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 168284555
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: PT03393, P2X purinoceptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 10900 nM
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