General Information of the Compound
Compound ID
CP0392209
Compound Name
tert-butyl 4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazine-1-carboxylate
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Structure
Formula
C17H22N8O3
Molecular Weight
386.416
Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1)c1nc(N)n2nc(nc2n1)-c1ccco1
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InChI
InChI=1S/C17H22N8O3/c1-17(2,3)28-16(26)24-8-6-23(7-9-24)14-20-13(18)25-15(21-14)19-12(22-25)11-5-4-10-27-11/h4-5,10H,6-9H2,1-3H3,(H2,18,19,20,21,22)
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InChIKey
FFKLHJYZHKRSKU-UHFFFAOYSA-N
Physicochemical Property
logP
1.4186
Rotatable Bonds
2
Heavy Atom Count
28
Polar Areas
127.91
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
10
Complexity
28

"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: 51050841
SID: 118045214
ChEMBL ID
CHEMBL1927422
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 = 5400 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 = 21 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS