General Information of the Compound
Compound ID
CP0856392
Compound Name
2-(5-ethyl-furan-2-yl)-6-morpholin-4-ylmethylthieno[2,3-d]pyrimidin-4-ylamine
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Structure
Formula
C17H20N4O2S
Molecular Weight
344.44
Canonical SMILES
CCc1ccc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)o1
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InChI
InChI=1S/C17H20N4O2S/c1-2-11-3-4-14(23-11)16-19-15(18)13-9-12(24-17(13)20-16)10-21-5-7-22-8-6-21/h3-4,9H,2,5-8,10H2,1H3,(H2,18,19,20)
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InChIKey
RRCZCUQRGGLIMB-UHFFFAOYSA-N
Physicochemical Property
logP
2.9281
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
77.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
24

"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: 45279275
SID: 92761717
ChEMBL ID
CHEMBL3222069
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki > 610 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 78.9 nM
   TI
   LI
   LO
   TS