General Information of the Compound
| Compound ID |
CP0283411
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| Compound Name |
2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
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| Structure |
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| Formula |
C21H14F2N4O2S
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| Molecular Weight |
424.432
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| Canonical SMILES |
NC(=O)c1ccc2-c3sc(cc3CCOc2c1)-c1ncnn1-c1ccc(F)cc1F
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| InChI |
InChI=1S/C21H14F2N4O2S/c22-13-2-4-16(15(23)9-13)27-21(25-10-26-27)18-8-11-5-6-29-17-7-12(20(24)28)1-3-14(17)19(11)30-18/h1-4,7-10H,5-6H2,(H2,24,28)
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| InChIKey |
UIQRHODPZSKEAJ-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
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000083 | MCF-7 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 23 nM
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TI
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LO
TS
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