General Information of the Compound
| Compound ID |
CP0461357
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-Methyl-4-[(3aR,12bS)-1-(2,3,3a,12b-tetrahydro-1-oxa-8-thia-dibenzo[e,h]azulen-2-yl)methyl]-piperazine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H26N2OS
|
||||||||||||||||||
| Molecular Weight |
366.53
|
||||||||||||||||||
| Canonical SMILES |
CN1CCN(CC2C[C@H]3[C@H](O2)c2ccccc2Sc2ccccc32)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H26N2OS/c1-23-10-12-24(13-11-23)15-16-14-19-17-6-2-4-8-20(17)26-21-9-5-3-7-18(21)22(19)25-16/h2-9,16,19,22H,10-15H2,1H3/t16?,19-,22-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DYRUSALPYKCZDY-RYLMWKJUSA-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: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Protein ID: PT01206, Histamine H1 receptor