General Information of the Compound
| Compound ID |
CP0851858
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[3-(4-{[6-({(2R)-2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexyl]oxy}butyl)phenyl]-2,4(1H,3H)-pyrimidinedione acetate salt
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H43N3O8
|
||||||||||||||||||
| Molecular Weight |
585.698
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)O.O=c1ccn(-c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)c(=O)[nH]1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H39N3O6.C2H4O2/c33-21-24-19-23(11-12-26(24)34)27(35)20-30-14-4-1-2-5-16-38-17-6-3-8-22-9-7-10-25(18-22)32-15-13-28(36)31-29(32)37;1-2(3)4/h7,9-13,15,18-19,27,30,33-35H,1-6,8,14,16-17,20-21H2,(H,31,36,37);1H3,(H,3,4)/t27-;/m0./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RJDWAMSJHJOIQV-YCBFMBTMSA-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