General Information of the Compound
| Compound ID |
CP0379394
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H20N4OS2
|
||||||||||||||||||
| Molecular Weight |
408.552
|
||||||||||||||||||
| Canonical SMILES |
Cc1nc(Nc2ccc(C)cc2)sc1C(=O)Nc1sc2CCCCc2c1C#N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H20N4OS2/c1-12-7-9-14(10-8-12)24-21-23-13(2)18(28-21)19(26)25-20-16(11-22)15-5-3-4-6-17(15)27-20/h7-10H,3-6H2,1-2H3,(H,23,24)(H,25,26)
Show/Hide
|
||||||||||||||||||
| InChIKey |
RDCBVRBAGNXMMR-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