General Information of the Compound
Compound ID
CP0568779
Compound Name
(1S,2R,3S,4R,5S)-2,3-dihydroxy-4-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-2-(3-methylbutoxy)purin-9-yl]-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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Structure
Formula
C27H36N6O6
Molecular Weight
540.621
Canonical SMILES
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3ccc(OC)c(O)c3)nc(OCCC(C)C)nc12
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InChI
InChI=1S/C27H36N6O6/c1-14(2)8-10-39-26-31-23(29-9-7-15-5-6-18(38-4)17(34)11-15)19-24(32-26)33(13-30-19)20-16-12-27(16,25(37)28-3)22(36)21(20)35/h5-6,11,13-14,16,20-22,34-36H,7-10,12H2,1-4H3,(H,28,37)(H,29,31,32)/t16-,20-,21+,22+,27+/m1/s1
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InChIKey
BBUDWDJHOPLKCB-ZFDFLGGNSA-N
Physicochemical Property
logP
1.6488
Rotatable Bonds
11
Heavy Atom Count
39
Polar Areas
163.88
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
11
Complexity
39

"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: 168276950
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)  2
1
EC50 = 49.4 nM
   TI
   LI
   LO
   TS
2
EC50 = 69.2 nM
   TI
   LI
   LO
   TS