General Information of the Compound
| Compound ID |
CP0380436
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H20N4O3S
|
||||||||||||||||||
| Molecular Weight |
372.45
|
||||||||||||||||||
| Canonical SMILES |
CC(C)n1ncnc1-c1nc-2c(CCOc3cc(ccc-23)C(O)CO)s1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H20N4O3S/c1-10(2)22-17(19-9-20-22)18-21-16-12-4-3-11(13(24)8-23)7-14(12)25-6-5-15(16)26-18/h3-4,7,9-10,13,23-24H,5-6,8H2,1-2H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
MLTPTUWQLMSDBQ-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: PT01045, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Protein ID: PT01033, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
Protein ID: PT00999, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Protein ID: PT01029, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000048 | PC-3 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 2000 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|