General Information of the Compound
Compound ID
CP0435274
Compound Name
1-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-6-((R)-tetrahydrofuran-2-ylamino)-9H-purin-2-yl)-N-ethyl-1H-pyrazole-4-carboxamide
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Structure
Formula
C20H26N8O6
Molecular Weight
474.478
Canonical SMILES
CCNC(=O)c1cnn(c1)-c1nc(N[C@H]2CCCO2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
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InChI
InChI=1S/C20H26N8O6/c1-2-21-18(32)10-6-23-28(7-10)20-25-16(24-12-4-3-5-33-12)13-17(26-20)27(9-22-13)19-15(31)14(30)11(8-29)34-19/h6-7,9,11-12,14-15,19,29-31H,2-5,8H2,1H3,(H,21,32)(H,24,25,26)/t11-,12-,14-,15-,19-/m1/s1
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InChIKey
DAAJKUPTRGODPS-FSVZYJJUSA-N
Physicochemical Property
logP
-1.0784
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
181.7
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
13
Complexity
34

"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: 44430158
ChEMBL ID
CHEMBL232100
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1410 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 > 6000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 132 nM
   TI
   LI
   LO
   TS