General Information of the Compound
Compound ID
CP0388086
Compound Name
(1R,2R,3S,4R,5S)-4-[6-(cyclopropylamino)-2-hex-1-ynylpurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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Structure
Formula
C20H25N5O2
Molecular Weight
367.453
Canonical SMILES
CCCCC#Cc1nc(NC2CC2)c2ncn([C@@H]3[C@H]4C[C@H]4[C@@H](O)[C@H]3O)c2n1
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InChI
InChI=1S/C20H25N5O2/c1-2-3-4-5-6-14-23-19(22-11-7-8-11)15-20(24-14)25(10-21-15)16-12-9-13(12)17(26)18(16)27/h10-13,16-18,26-27H,2-4,7-9H2,1H3,(H,22,23,24)/t12-,13+,16+,17+,18-/m0/s1
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InChIKey
FFXLBWBFFVZMAF-NFIDOXACSA-N
Physicochemical Property
logP
1.8549
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
96.09
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 76314563
ChEMBL ID
CHEMBL3125714
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 = 2170 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 = 2200 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)  2
1
EC50 = 19.8 nM
   TI
   LI
   LO
   TS
2
Ki = 9.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT01827, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000278 RBL-2H3 Rattus norvegicus (Rat)  1
1
Ki = 39 nM
   TI
   LI
   LO
   TS