General Information of the Compound
| Compound ID |
CP0439701
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[1-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]ethyl]azepane
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H30N2O3S
|
||||||||||||||||||
| Molecular Weight |
390.549
|
||||||||||||||||||
| Canonical SMILES |
CCS(=O)(=O)c1ccc(OC)c(c1)-c1ccc([nH]1)C(C)N1CCCCCC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H30N2O3S/c1-4-27(24,25)17-9-12-21(26-3)18(15-17)20-11-10-19(22-20)16(2)23-13-7-5-6-8-14-23/h9-12,15-16,22H,4-8,13-14H2,1-3H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
UFIWJALMIXDJPT-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