General Information of the Compound
| Compound ID |
CP0396810
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H35F3N4O4S2
|
||||||||||||||||||
| Molecular Weight |
600.729
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(CCNC[C@H](O)COc2ccc(cc2)-c2nc(cn2C)C(F)(F)F)ccc1OCCSSCCN
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H35F3N4O4S2/c1-34-17-25(27(28,29)30)33-26(34)20-4-6-22(7-5-20)38-18-21(35)16-32-11-9-19-3-8-23(24(15-19)36-2)37-12-14-40-39-13-10-31/h3-8,15,17,21,32,35H,9-14,16,18,31H2,1-2H3/t21-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CGBTUHCDUMYYPF-NRFANRHFSA-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: PT06365, Beta-1 adrenergic receptor
Protein ID: PT01494, Beta-2 adrenergic receptor