General Information of the Compound
| Compound ID |
CP0444770
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-ethoxyacetamide;hydrochloride
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C16H23Cl2FN2O3
|
||||||||||||||||||
| Molecular Weight |
381.275
|
||||||||||||||||||
| Canonical SMILES |
Cl.CCOCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C16H22ClFN2O3.ClH/c1-2-22-10-15(21)20-9-12-8-19-5-6-23-16(12)11-3-4-13(17)14(18)7-11;/h3-4,7,12,16,19H,2,5-6,8-10H2,1H3,(H,20,21);1H/t12-,16-;/m0./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LWVCZJGIOJWYJM-MIRNQTQTSA-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: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter