General Information of the Compound
| Compound ID |
CP0504145
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[4-(4-{[(S)-2-Hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-3-(3-thiophen-2-yl-propyl)-urea
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H38N4O6S2
|
||||||||||||||||||
| Molecular Weight |
602.779
|
||||||||||||||||||
| Canonical SMILES |
O[C@@H](CNCC1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)NCCCc2cccs2)cc1)COc1ccc(O)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H38N4O6S2/c34-24-7-9-26(10-8-24)39-21-25(35)20-30-19-22-13-16-33(17-14-22)41(37,38)28-11-5-23(6-12-28)32-29(36)31-15-1-3-27-4-2-18-40-27/h2,4-12,18,22,25,30,34-35H,1,3,13-17,19-21H2,(H2,31,32,36)/t25-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KSQKGGSXLVVQJS-VWLOTQADSA-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: PT01493, Beta-3 adrenergic receptor