General Information of the Compound
Compound ID
CP0102094
Compound Name
(2R,3R,4S,5R)-2-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol
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Structure
Formula
C17H17ClIN5O4
Molecular Weight
517.711
Canonical SMILES
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
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InChI
InChI=1S/C17H17ClIN5O4/c18-17-22-14(20-5-8-2-1-3-9(19)4-8)11-15(23-17)24(7-21-11)16-13(27)12(26)10(6-25)28-16/h1-4,7,10,12-13,16,25-27H,5-6H2,(H,20,22,23)/t10-,12-,13-,16-/m1/s1
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InChIKey
MIBNONCHNQYLDV-XNIJJKJLSA-N
Physicochemical Property
logP
1.3079
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
125.55
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
9
Complexity
28

"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: 10346511
SID: 15358046
ChEMBL ID
CHEMBL307199
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: PT00840, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 17 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 200 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 5010 nM
   TI
   LI
   LO
   TS
Protein ID: PT01827, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  3
1
Ki = 1.41 nM
   TI
   LI
   LO
   TS
2
Ki = 1.6 nM
   TI
   LI
   LO
   TS
3
Ki = 2.7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2.7 nM
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  3
1
Ki = 1.8 nM
   TI
   LI
   LO
   TS
2
Ki = 3.2 nM
   TI
   LI
   LO
   TS
3
Ki = 3.9 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 7.2 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1.8 nM
2 Ki = 1.9 nM
3 Ki = 2.4 nM
4 Ki = 132 nM