General Information of the Compound
Compound ID
CP0228686
Compound Name
(1R,2R,3S,4R,5S)-4-[6-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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Structure
Formula
C28H27N5O4
Molecular Weight
497.555
Canonical SMILES
COc1cc(CCNc2nc(nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)C#Cc2ccccc2)ccc1O
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InChI
InChI=1S/C28H27N5O4/c1-37-21-13-17(7-9-20(21)34)11-12-29-27-23-28(32-22(31-27)10-8-16-5-3-2-4-6-16)33(15-30-23)24-18-14-19(18)25(35)26(24)36/h2-7,9,13,15,18-19,24-26,34-36H,11-12,14H2,1H3,(H,29,31,32)/t18-,19+,24+,25+,26-/m0/s1
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InChIKey
VNPDINLPSRFSFN-OMUDAWCKSA-N
Physicochemical Property
logP
2.5075
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
125.55
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
9
Complexity
37

"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: 155562467
ChEMBL ID
CHEMBL4571380
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: PT05020, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 590 nM
   TI
   LI
   LO
   TS
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 = 158 nM
   TI
   LI
   LO
   TS
2
Ki = 10.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT05025, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 17.8 nM
   TI
   LI
   LO
   TS