General Information of the Compound
| Compound ID |
CP0376636
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(rac)-3-(3-(4-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propyl)-1H-1,2,3-triazol-1-yl)propyl)-1-o-tolyl-2,3,4,5-tetrahydro-1Hbenzo[d]azepine-7,8-diol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C36H46N6O3
|
||||||||||||||||||
| Molecular Weight |
610.803
|
||||||||||||||||||
| Canonical SMILES |
COc1ccccc1N1CCN(CCCc2cn(CCCN3CCc4cc(O)c(O)cc4C(C3)c3ccccc3C)nn2)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C36H46N6O3/c1-27-9-3-4-11-30(27)32-26-40(18-14-28-23-34(43)35(44)24-31(28)32)16-8-17-42-25-29(37-38-42)10-7-15-39-19-21-41(22-20-39)33-12-5-6-13-36(33)45-2/h3-6,9,11-13,23-25,32,43-44H,7-8,10,14-22,26H2,1-2H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
ACWOUFNDQFUXQN-UHFFFAOYSA-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT01195, D(1A) dopamine receptor
Protein ID: PT01005, D(2) dopamine receptor