General Information of the Compound
| Compound ID |
CP0376057
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[4-(3,4-Difluoro-phenyl)-[1,2,3]triazol-2-yl]-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H26F2N6O3S
|
||||||||||||||||||
| Molecular Weight |
576.629
|
||||||||||||||||||
| Canonical SMILES |
O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2ccc(F)c(F)c2)cc1)c1cccnc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H26F2N6O3S/c30-26-12-5-21(16-27(26)31)28-18-34-37(35-28)24-8-10-25(11-9-24)41(39,40)36-23-6-3-20(4-7-23)13-15-33-19-29(38)22-2-1-14-32-17-22/h1-12,14,16-18,29,33,36,38H,13,15,19H2/t29-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WHTFIFFVTHLNDG-LJAQVGFWSA-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