General Information of the Compound
| Compound ID |
CP0419359
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[4-(2,6-Difluoro-benzyl)-[1,2,3]triazol-2-yl]-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H28F2N6O3S
|
||||||||||||||||||
| Molecular Weight |
590.656
|
||||||||||||||||||
| Canonical SMILES |
O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3c(F)cccc3F)n2)cc1)c1cccnc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H28F2N6O3S/c31-28-4-1-5-29(32)27(28)17-24-19-35-38(36-24)25-10-12-26(13-11-25)42(40,41)37-23-8-6-21(7-9-23)14-16-34-20-30(39)22-3-2-15-33-18-22/h1-13,15,18-19,30,34,37,39H,14,16-17,20H2/t30-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CJKJKGXQVYGNAU-PMERELPUSA-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: PT01179, Beta-1 adrenergic receptor
Protein ID: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01493, Beta-3 adrenergic receptor