General Information of the Compound
Compound ID
CP0836852
Compound Name
2-Cyclopropoxymethyl-5-[6-(3-iodo-benzylamino)-purin-9-yl]-tetrahydro-furan-3,4-diol
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Structure
Formula
C20H22IN5O4
Molecular Weight
523.331
Canonical SMILES
O[C@@H]1[C@H](O)[C@@H](COC2CC2)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
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InChI
InChI=1S/C20H22IN5O4/c21-12-3-1-2-11(6-12)7-22-18-15-19(24-9-23-18)26(10-25-15)20-17(28)16(27)14(30-20)8-29-13-4-5-13/h1-3,6,9-10,13-14,16-17,20,27-28H,4-5,7-8H2,(H,22,23,24)/t14-,16-,17-,20-/m1/s1
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InChIKey
GNXPBPLUJIPYGL-WVSUBDOOSA-N
Physicochemical Property
logP
1.8412
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
114.55
Hydrogen Bond Donor Count
3
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: 10907478
SID: 15956194
ChEMBL ID
CHEMBL2113546
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 = 9.1 nM
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   LI
   LO
   TS