General Information of the Compound
Compound ID
CP0372682
Compound Name
2-Hydroxymethyl-5-{2-[4-(4-methoxy-phenyl)-pyrazol-1-yl]-6-propylamino-purin-9-yl}-tetrahydro-furan-3,4-diol
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Structure
Formula
C23H27N7O5
Molecular Weight
481.513
Canonical SMILES
CCCNc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)-n1cc(cn1)-c1ccc(OC)cc1
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InChI
InChI=1S/C23H27N7O5/c1-3-8-24-20-17-21(29(12-25-17)22-19(33)18(32)16(11-31)35-22)28-23(27-20)30-10-14(9-26-30)13-4-6-15(34-2)7-5-13/h4-7,9-10,12,16,18-19,22,31-33H,3,8,11H2,1-2H3,(H,24,27,28)/t16-,18-,19-,22?/m1/s1
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InChIKey
FQJZIIJRMRFRLT-BEBASYGKSA-N
Physicochemical Property
logP
1.121
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
152.6
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
12
Complexity
35

"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: 44396546
ChEMBL ID
CHEMBL188482
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 3000 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 = 3300 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)  1
1
Ki = 60 nM
   TI
   LI
   LO
   TS