General Information of the Compound
| Compound ID |
CP0525331
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C23H26N6O3S
|
||||||||||||||||||
| Molecular Weight |
466.567
|
||||||||||||||||||
| Canonical SMILES |
CC(C)n1c(n[nH]c1=O)-c1nc-2c(CCOc3cc(ccc-23)-c2cnn(CC(C)(C)O)c2)s1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C23H26N6O3S/c1-13(2)29-20(26-27-22(29)30)21-25-19-16-6-5-14(9-17(16)32-8-7-18(19)33-21)15-10-24-28(11-15)12-23(3,4)31/h5-6,9-11,13,31H,7-8,12H2,1-4H3,(H,27,30)
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZCIKTYHGDNOCCK-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