General Information of the Compound
Compound ID
CP0190420
Compound Name
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-dimethylcyclohexane-1-carboxamide
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Structure
Formula
C21H29N3O4S
Molecular Weight
419.547
Canonical SMILES
COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(C)(O)CC3)nc12
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InChI
InChI=1S/C21H29N3O4S/c1-20(6-8-21(2,26)9-7-20)18(25)23-19-22-16-15(27-3)5-4-14(17(16)29-19)24-10-12-28-13-11-24/h4-5,26H,6-13H2,1-3H3,(H,22,23,25)
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InChIKey
UJRKOSVHCNMAII-UHFFFAOYSA-N
Physicochemical Property
logP
3.4113
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
83.92
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 137636304
ChEMBL ID
CHEMBL4064207
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 = 2900 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)  2
1
Ki = 0.25 nM
   TI
   LI
   LO
   TS
2
Ki = 8.6 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 500 nM
   TI
   LI
   LO
   TS
2
Ki = 2000 nM
   TI
   LI
   LO
   TS