General Information of the Compound
Compound ID
CP0845729
Compound Name
2-Butyl-5-ethoxycarbonyl-4-ethyl-3-ethylsulfanylcarbonyl-1-methyl-6-phenyl-pyridinium iodide
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Structure
Formula
C24H32INO3S
Molecular Weight
541.495
Canonical SMILES
CCCCc1c(C(=O)SCC)c(CC)c(C(=O)OCC)c(-c2ccccc2)[n+]1C.[I-]
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InChI
InChI=1S/C24H32NO3S.HI/c1-6-10-16-19-20(24(27)29-9-4)18(7-2)21(23(26)28-8-3)22(25(19)5)17-14-12-11-13-15-17;/h11-15H,6-10,16H2,1-5H3;1H/q+1;/p-1
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InChIKey
ZLFAIDPVWXZEEP-UHFFFAOYSA-M
Physicochemical Property
logP
2.1571
Rotatable Bonds
9
Heavy Atom Count
30
Polar Areas
47.25
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 10506635
SID: 15531635
ChEMBL ID
CHEMBL337088
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 436 nM
   TI
   LI
   LO
   TS