General Information of the Compound
Compound ID
CP0408095
Compound Name
(2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(4-methoxyphenyl)ethynyl)-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
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Structure
Formula
C23H26N6O5
Molecular Weight
466.498
Canonical SMILES
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#Cc1ccc(OC)cc1
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InChI
InChI=1S/C23H26N6O5/c1-4-24-20-16-21(28-15(27-20)11-8-13-6-9-14(33-3)10-7-13)29(12-26-16)23-18(31)17(30)19(34-23)22(32)25-5-2/h6-7,9-10,12,17-19,23,30-31H,4-5H2,1-3H3,(H,25,32)(H,24,27,28)/t17-,18+,19-,23+/m0/s1
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InChIKey
KNJFZQGPIMLBJM-QPXQOZNCSA-N
Physicochemical Property
logP
0.4218
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
143.65
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
10
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: 11619671
SID: 16722583
ChEMBL ID
CHEMBL205225
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 558 nM
   TI
   LI
   LO
   TS
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 = 4963 nM
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
ED50 = 125 nM
   TI
   LI
   LO
   TS
2
Ki = 0.748 nM
   TI
   LI
   LO
   TS