General Information of the Compound
Compound ID
CP0513772
Compound Name
N-(7-methoxy-4-morpholin-4-yl-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methyl-2-(4-methylphenoxy)propanamide
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Structure
Formula
C22H26N4O4S
Molecular Weight
442.541
Canonical SMILES
COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C)cc3)nc12
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InChI
InChI=1S/C22H26N4O4S/c1-14-5-7-15(8-6-14)30-22(2,3)20(27)25-21-24-17-16(28-4)13-23-19(18(17)31-21)26-9-11-29-12-10-26/h5-8,13H,9-12H2,1-4H3,(H,24,25,27)
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InChIKey
OPOUNZJNICSZOH-UHFFFAOYSA-N
Physicochemical Property
logP
3.64102
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
85.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
31

"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: 137640739
ChEMBL ID
CHEMBL4073861
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)  1
1
Ki = 55 nM
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