General Information of the Compound
| Compound ID |
CP0879663
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
7-(5-methyl-3-isoxazolyl)-3-[3-({4-methyl-5-[3-(methyloxy)-phenyl]-4H-1,2,4-triazol-3-yl}thio)propyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H31N5O2S
|
||||||||||||||||||
| Molecular Weight |
489.645
|
||||||||||||||||||
| Canonical SMILES |
COc1cccc(-c2nnc(SCCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H31N5O2S/c1-19-16-25(30-34-19)22-9-8-20-10-13-32(14-11-21(20)17-22)12-5-15-35-27-29-28-26(31(27)2)23-6-4-7-24(18-23)33-3/h4,6-9,16-18H,5,10-15H2,1-3H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
CNYTYKJCKVUZFG-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