General Information of the Compound
| Compound ID |
CP0456468
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US8598357, 58
Show/Hide
|
||||||||||||||||||
| Formula |
C29H36N2O5
|
||||||||||||||||||
| Molecular Weight |
492.616
|
||||||||||||||||||
| Canonical SMILES |
O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCOc23)CC1)c1ccc2OCCOc2c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H36N2O5/c32-29(22-6-9-25-27(18-22)34-17-16-33-25)30-23-7-4-20(5-8-23)10-13-31-14-11-21(12-15-31)24-2-1-3-26-28(24)36-19-35-26/h1-3,6,9,18,20-21,23H,4-5,7-8,10-17,19H2,(H,30,32)/t20-,23-
Show/Hide
|
||||||||||||||||||
| InChIKey |
RQCOWNFHMUSHMO-JKIUYZKVSA-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor