General Information of the Compound
| Compound ID |
CP0453406
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[3-(3,4-Difluoro-phenoxymethyl)-[1,2,4]oxadiazol-5-yl]-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H27F2N5O5S
|
||||||||||||||||||
| Molecular Weight |
607.639
|
||||||||||||||||||
| Canonical SMILES |
O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(COc3ccc(F)c(F)c3)no2)cc1)c1cccnc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H27F2N5O5S/c31-26-12-9-24(16-27(26)32)41-19-29-35-30(42-36-29)21-5-10-25(11-6-21)43(39,40)37-23-7-3-20(4-8-23)13-15-34-18-28(38)22-2-1-14-33-17-22/h1-12,14,16-17,28,34,37-38H,13,15,18-19H2/t28-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QVHQWXKVOOHROG-NDEPHWFRSA-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