General Information of the Compound
| Compound ID |
CP0388682
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[(6S)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H19BrN4O3S
|
||||||||||||||||||
| Molecular Weight |
487.379
|
||||||||||||||||||
| Canonical SMILES |
CCSc1nnc-2c(O[C@H](N(C(C)=O)c3ccccc-23)c2ccc(OC)c(Br)c2)n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H19BrN4O3S/c1-4-30-21-23-19-18(24-25-21)14-7-5-6-8-16(14)26(12(2)27)20(29-19)13-9-10-17(28-3)15(22)11-13/h5-11,20H,4H2,1-3H3/t20-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VNDMADWAKCPECM-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