General Information of the Compound
| Compound ID |
CP0399929
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H37F2N5O8S2
|
||||||||||||||||||
| Molecular Weight |
697.783
|
||||||||||||||||||
| Canonical SMILES |
CS(=O)(=O)Nc1cc(OC[C@@H](O)CNCC2CCN(CC2)S(=O)(=O)c2ccc(NC(=O)NCc3cc(F)ccc3F)cc2)ccc1O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H37F2N5O8S2/c1-46(41,42)36-28-15-25(5-9-29(28)39)45-19-24(38)18-33-16-20-10-12-37(13-11-20)47(43,44)26-6-3-23(4-7-26)35-30(40)34-17-21-14-22(31)2-8-27(21)32/h2-9,14-15,20,24,33,36,38-39H,10-13,16-19H2,1H3,(H2,34,35,40)/t24-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BHZXRWNFNZHPOG-DEOSSOPVSA-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