General Information of the Compound
Compound ID
CP0477675
Compound Name
2-[3-(2-methoxyethoxy)phenoxy]-N-(7-methoxy-4-morpholin-4-yl-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide
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Structure
Formula
C24H30N4O6S
Molecular Weight
502.593
Canonical SMILES
COCCOc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1
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InChI
InChI=1S/C24H30N4O6S/c1-24(2,34-17-7-5-6-16(14-17)33-13-12-30-3)22(29)27-23-26-19-18(31-4)15-25-21(20(19)35-23)28-8-10-32-11-9-28/h5-7,14-15H,8-13H2,1-4H3,(H,26,27,29)
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InChIKey
MCSGRVWBINJQPY-UHFFFAOYSA-N
Physicochemical Property
logP
3.3578
Rotatable Bonds
10
Heavy Atom Count
35
Polar Areas
104.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
10
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: 137656746
ChEMBL ID
CHEMBL4103199
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 14 nM
   TI
   LI
   LO
   TS
2
Ki = 28 nM
   TI
   LI
   LO
   TS