General Information of the Compound
| Compound ID |
CP0429716
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| Compound Name |
(9R,11R)-7-Amino-9-(2-fluoro-5-(3-(5-methoxypyrazin-2-yl)isoxazol-5-yl)phenyl)-9-methyl-2,3,4,5,9,10-hexahydro-[1,2,4]thiadiazino[1,2-a][1,2,7]thiadiazepine 11-oxide 2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C22H24FN7O3S
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| Molecular Weight |
485.545
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| Canonical SMILES |
COc1cnc(cn1)-c1cc(on1)-c1ccc(F)c(c1)[C@]1(C)C[S@@]2(=O)=NCCCCN2C(N)=N1
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| InChI |
InChI=1S/C22H24FN7O3S/c1-22(13-34(31)27-7-3-4-8-30(34)21(24)28-22)15-9-14(5-6-16(15)23)19-10-17(29-33-19)18-11-26-20(32-2)12-25-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H2,24,28)/t22-,34+/m0/s1
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| InChIKey |
YLZAEXFJSJVFKG-XSJBNIOMSA-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