General Information of the Compound
| Compound ID |
CP0435167
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-1-[2-[4-[[[1-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H43N9O4
|
||||||||||||||||||
| Molecular Weight |
593.733
|
||||||||||||||||||
| Canonical SMILES |
CC(C)NC[C@H](O)COc1ccccc1-n1cc(CNCc2cn(nn2)-c2ccccc2OC[C@@H](O)CNC(C)C)nn1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H43N9O4/c1-21(2)32-15-25(40)19-42-29-11-7-5-9-27(29)38-17-23(34-36-38)13-31-14-24-18-39(37-35-24)28-10-6-8-12-30(28)43-20-26(41)16-33-22(3)4/h5-12,17-18,21-22,25-26,31-33,40-41H,13-16,19-20H2,1-4H3/t25-,26-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VBSMKEQICRNWJO-UIOOFZCWSA-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