General Information of the Compound
| Compound ID |
CP0398412
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
ethyl 2-[[4-(dimethylamino)-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H28N4O3S2
|
||||||||||||||||||
| Molecular Weight |
484.647
|
||||||||||||||||||
| Canonical SMILES |
CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2N(C)C)sc2CCCCc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H28N4O3S2/c1-5-31-23(30)18-16-8-6-7-9-17(16)32-22(18)27-21(29)19-20(28(3)4)26-24(33-19)25-15-12-10-14(2)11-13-15/h10-13H,5-9H2,1-4H3,(H,25,26)(H,27,29)
Show/Hide
|
||||||||||||||||||
| InChIKey |
UPSIRQTVGYTHEF-UHFFFAOYSA-N
|
||||||||||||||||||
| Physicochemical Property |
"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). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
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
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3