General Information of the Compound
Compound ID
CP0440088
Compound Name
(2S,3S,4R,5R)-5-(6-{bis[(5-chloropyridin-2-yl)carbamoyl]amino}-9H-purin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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Structure
Formula
C24H22Cl2N10O6
Molecular Weight
617.41
Canonical SMILES
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)N(C(=O)Nc1ccc(Cl)cn1)C(=O)Nc1ccc(Cl)cn1
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InChI
InChI=1S/C24H22Cl2N10O6/c1-2-27-21(39)18-16(37)17(38)22(42-18)35-10-32-15-19(35)30-9-31-20(15)36(23(40)33-13-5-3-11(25)7-28-13)24(41)34-14-6-4-12(26)8-29-14/h3-10,16-18,22,37-38H,2H2,1H3,(H,27,39)(H,28,33,40)(H,29,34,41)/t16-,17+,18-,22+/m0/s1
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InChIKey
LJGLCROUFKPYMM-RQXXJAGISA-N
Physicochemical Property
logP
1.949
Rotatable Bonds
6
Heavy Atom Count
42
Polar Areas
209.61
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
12
Complexity
42

"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: 10603870
SID: 15633198
ChEMBL ID
CHEMBL202249
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: PT01827, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 5700 nM
   TI
   LI
   LO
   TS