General Information of the Compound
Compound ID
CP0448655
Compound Name
2-[(2R,3R,4S)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
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Structure
Formula
C19H20ClIN6O4
Molecular Weight
558.764
Canonical SMILES
CNC(=O)C[C@H]1OC([C@@H](O)[C@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
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InChI
InChI=1S/C19H20ClIN6O4/c1-22-12(28)6-11-14(29)15(30)18(31-11)27-8-24-13-16(25-19(20)26-17(13)27)23-7-9-3-2-4-10(21)5-9/h2-5,8,11,14-15,18,29-30H,6-7H2,1H3,(H,22,28)(H,23,25,26)/t11-,14+,15+,18?/m1/s1
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InChIKey
YCCZBVUOQQIEIT-QKJLKCBVSA-N
Physicochemical Property
logP
1.4517
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
134.42
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
9
Complexity
31

"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: 46874588
ChEMBL ID
CHEMBL605266
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 = 0.33 nM
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