General Information of the Compound
| Compound ID |
CP0404180
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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]thiazol-8-yl]methanol
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| Structure |
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| Formula |
C17H18N4O2S
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| Molecular Weight |
342.424
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| Canonical SMILES |
CC(C)n1ncnc1-c1nc-2c(CCOc3cc(CO)ccc-23)s1
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| InChI |
InChI=1S/C17H18N4O2S/c1-10(2)21-16(18-9-19-21)17-20-15-12-4-3-11(8-22)7-13(12)23-6-5-14(15)24-17/h3-4,7,9-10,22H,5-6,8H2,1-2H3
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| InChIKey |
QVQLSVCCQONRIO-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 = 2300 nM
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TI
LI
LO
TS
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