General Information of the Compound
| Compound ID |
CP0500783
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C17H23Cl2FN2O3
|
||||||||||||||||||
| Molecular Weight |
393.286
|
||||||||||||||||||
| Canonical SMILES |
Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1CNC(=O)C1CCCO1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C17H22ClFN2O3.ClH/c18-13-4-3-11(8-14(13)19)16-12(9-20-5-7-24-16)10-21-17(22)15-2-1-6-23-15;/h3-4,8,12,15-16,20H,1-2,5-7,9-10H2,(H,21,22);1H/t12-,15?,16-;/m0./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YKJUQJMTBNPUMO-CNANLMALSA-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