General Information of the Compound
| Compound ID |
CP0456044
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| Compound Name |
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
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| Structure |
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| Formula |
C16H16N4OS
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| Molecular Weight |
312.398
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| Canonical SMILES |
CC(C)n1ncnc1-c1nc-2c(CCOc3ccccc-23)s1
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| InChI |
InChI=1S/C16H16N4OS/c1-10(2)20-15(17-9-18-20)16-19-14-11-5-3-4-6-12(11)21-8-7-13(14)22-16/h3-6,9-10H,7-8H2,1-2H3
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| InChIKey |
PJBHWJZJLJZHAY-UHFFFAOYSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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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 = 2600 nM
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TI
LI
LO
TS
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