General Information of the Compound
Compound ID
CP0684553
Compound Name
2-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-5-cyclopropoxymethyl-tetrahydro-furan-3,4-diol
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Structure
Formula
C20H21ClIN5O4
Molecular Weight
557.776
Canonical SMILES
O[C@@H]1[C@H](O)[C@@H](COC2CC2)O[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
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InChI
InChI=1S/C20H21ClIN5O4/c21-20-25-17(23-7-10-2-1-3-11(22)6-10)14-18(26-20)27(9-24-14)19-16(29)15(28)13(31-19)8-30-12-4-5-12/h1-3,6,9,12-13,15-16,19,28-29H,4-5,7-8H2,(H,23,25,26)/t13-,15-,16-,19-/m1/s1
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InChIKey
CPZMUYPOIXKZIA-NVQRDWNXSA-N
Physicochemical Property
logP
2.4946
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
114.55
Hydrogen Bond Donor Count
3
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: 10896988
SID: 15944482
ChEMBL ID
CHEMBL2113549
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 = 20.5 nM
   TI
   LI
   LO
   TS