General Information of the Compound
| Compound ID |
CP0447796
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| Compound Name |
(9R,11R)-7-Amino-9-(5-(3-(5-chloropyrimidin-2-yl)isoxazol-5-yl)-2-fluorophenyl)-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 |
C21H21ClFN7O2S
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| Molecular Weight |
489.964
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| Canonical SMILES |
C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)-c1cc(no1)-c1ncc(Cl)cn1
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| InChI |
InChI=1S/C21H21ClFN7O2S/c1-21(12-33(31)27-6-2-3-7-30(33)20(24)28-21)15-8-13(4-5-16(15)23)18-9-17(29-32-18)19-25-10-14(22)11-26-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,24,28)/t21-,33+/m0/s1
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| InChIKey |
BUTWZYWHNIZHRN-AUSOSSAASA-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