General Information of the Compound
Compound ID
CP0410707
Compound Name
3-O-benzyl 5-O-ethyl 2-cyclopropyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
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Structure
Formula
C28H27NO4
Molecular Weight
441.527
Canonical SMILES
CCOC(=O)C1=C(C)NC(C2CC2)=C(C1C#Cc1ccccc1)C(=O)OCc1ccccc1
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InChI
InChI=1S/C28H27NO4/c1-3-32-27(30)24-19(2)29-26(22-15-16-22)25(23(24)17-14-20-10-6-4-7-11-20)28(31)33-18-21-12-8-5-9-13-21/h4-13,22-23,29H,3,15-16,18H2,1-2H3
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InChIKey
CAGJPODZEXPAJO-UHFFFAOYSA-N
Physicochemical Property
logP
4.5021
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
64.63
Hydrogen Bond Donor Count
1
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: 10551147
SID: 15578211
ChEMBL ID
CHEMBL2112486
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 = 27.7 nM
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