General Information of the Compound
| Compound ID |
CP0136628
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| Compound Name |
4-(1-(3-(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-yl)ethylthio)-4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
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| Structure |
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| Formula |
C37H47F3N6O4S2
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| Molecular Weight |
760.949
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| Canonical SMILES |
CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F
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| InChI |
InChI=1S/C37H47F3N6O4S2/c1-52(48,49)44-21-14-31-29(25-44)36(27-10-11-30(37(38,39)40)34(24-27)51-23-22-42-15-5-2-6-16-42)41-45(31)18-7-17-43-19-12-28(13-20-43)46-32-8-3-4-9-33(32)50-26-35(46)47/h3-4,8-11,24,28H,2,5-7,12-23,25-26H2,1H3
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| InChIKey |
FZZBBNKOTQZFER-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