General Information of the Compound
Compound ID
CP0378817
Compound Name
2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-N-[(2-chloro-3-iodophenyl)methyl]acetamide
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Structure
Formula
C18H18ClIN6O4
Molecular Weight
544.737
Canonical SMILES
Nc1ncnc2n(cnc12)C1O[C@H](CC(=O)NCc2cccc(I)c2Cl)[C@@H](O)[C@H]1O
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InChI
InChI=1S/C18H18ClIN6O4/c19-12-8(2-1-3-9(12)20)5-22-11(27)4-10-14(28)15(29)18(30-10)26-7-25-13-16(21)23-6-24-17(13)26/h1-3,6-7,10,14-15,18,28-29H,4-5H2,(H,22,27)(H2,21,23,24)/t10-,14-,15-,18?/m1/s1
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InChIKey
VCWAEDOYGZHEPF-ZBSNKJFMSA-N
Physicochemical Property
logP
0.9922
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
148.41
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
9
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: 46876409
ChEMBL ID
CHEMBL610150
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 = 7.2 nM
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