General Information of the Compound
| Compound ID |
CP0510000
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[[5-(5-benzylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylazepane
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H34N2O3S
|
||||||||||||||||||
| Molecular Weight |
514.691
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1)S(=O)(=O)Cc1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H34N2O3S/c1-36-31-19-17-27(37(34,35)23-24-11-5-2-6-12-24)21-28(31)29-18-16-26(32-29)22-33-20-10-4-9-15-30(33)25-13-7-3-8-14-25/h2-3,5-8,11-14,16-19,21,30,32H,4,9-10,15,20,22-23H2,1H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
LFRFMZVSPPXQJD-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor