General Information of the Compound
| Compound ID |
CP0240469
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-N-((11-(4-methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepin-2-yl)methyl)acetamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H27N3OS
|
||||||||||||||||||
| Molecular Weight |
381.545
|
||||||||||||||||||
| Canonical SMILES |
CN1CCN(CC1)[C@H]1Cc2ccccc2Sc2ccc(CNC(C)=O)cc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H27N3OS/c1-16(26)23-15-17-7-8-22-19(13-17)20(25-11-9-24(2)10-12-25)14-18-5-3-4-6-21(18)27-22/h3-8,13,20H,9-12,14-15H2,1-2H3,(H,23,26)/t20-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YBCFDDCJLZVHPZ-FQEVSTJZSA-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: PT00939, 5-hydroxytryptamine receptor 2C
Protein ID: PT02060, Alpha-1A adrenergic receptor
Protein ID: PT01005, D(2) dopamine receptor
Protein ID: PT01206, Histamine H1 receptor