General Information of the Compound
| Compound ID |
CP0858644
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-1-(4-{2-[(2-Hydroxy-3-phenoxypropyl)amino]ethyl}-phenyl)-3-(2-nitrophenyl)thiourea hydrochloride
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H27ClN4O4S
|
||||||||||||||||||
| Molecular Weight |
503.024
|
||||||||||||||||||
| Canonical SMILES |
Cl.O=[N+]([O-])c1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H26N4O4S.ClH/c29-20(17-32-21-6-2-1-3-7-21)16-25-15-14-18-10-12-19(13-11-18)26-24(33)27-22-8-4-5-9-23(22)28(30)31;/h1-13,20,25,29H,14-17H2,(H2,26,27,33);1H/t20-;/m0./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SKYFPGPCAYZMNK-BDQAORGHSA-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