General Information of the Compound
| Compound ID |
CP0557192
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| Compound Name |
(3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
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| Structure |
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| Formula |
C27H28FN3O5
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| Molecular Weight |
493.535
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| Canonical SMILES |
O[C@@]1(CC23CCC(CC2)(CO3)NCc2ccc3OCCOc3c2)Cn2c3c1c(F)cnc3ccc2=O
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| InChI |
InChI=1S/C27H28FN3O5/c28-18-13-29-19-2-4-22(32)31-15-27(33,23(18)24(19)31)14-26-7-5-25(6-8-26,16-36-26)30-12-17-1-3-20-21(11-17)35-10-9-34-20/h1-4,11,13,30,33H,5-10,12,14-16H2/t25?,26?,27-/m0/s1
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| InChIKey |
YSMDMJDGMZSASZ-RCSZBHJWSA-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