General Information of the Compound
Compound ID |
CP0898259
|
||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Compound Name |
4-((1R)-2-{[6-({4-[3-(Cyclopentylsulfonyl)-5-methylphenyl]butyl}oxy)hexyl]amino}-1-hydroxyethyl)-2-(hydroxymethyl)phenol acetic acid salt
Show/Hide
|
||||||||||||||||||
Structure |
|
||||||||||||||||||
Formula |
C33H51NO8S
|
||||||||||||||||||
Molecular Weight |
621.837
|
||||||||||||||||||
Canonical SMILES |
CC(=O)O.Cc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(S(=O)(=O)C2CCCC2)c1
Show/Hide
|
||||||||||||||||||
InChI |
InChI=1S/C31H47NO6S.C2H4O2/c1-24-18-25(20-29(19-24)39(36,37)28-11-4-5-12-28)10-6-9-17-38-16-8-3-2-7-15-32-22-31(35)26-13-14-30(34)27(21-26)23-33;1-2(3)4/h13-14,18-21,28,31-35H,2-12,15-17,22-23H2,1H3;1H3,(H,3,4)/t31-;/m0./s1
Show/Hide
|
||||||||||||||||||
InChIKey |
UKZFUCLKGYORJG-YNMZEGNTSA-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