General Information of the Compound
| Compound ID |
CP0409412
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-Oxo-3-{1-[4-(1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl)-butyl]-piperidin-4-yl}-2,3-dihydro-benzooxazole-6-carboxylic acid methyl ester
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H27N3O7S
|
||||||||||||||||||
| Molecular Weight |
513.572
|
||||||||||||||||||
| Canonical SMILES |
COC(=O)c1ccc2n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c(=O)oc2c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H27N3O7S/c1-34-24(30)17-8-9-20-21(16-17)35-25(31)28(20)18-10-14-26(15-11-18)12-4-5-13-27-23(29)19-6-2-3-7-22(19)36(27,32)33/h2-3,6-9,16,18H,4-5,10-15H2,1H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
JWKSOUFQGFGEKE-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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor