General Information of the Compound
| Compound ID |
CP0210726
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| Compound Name |
(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methylamino]-1-oxothian-4-ol
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| Structure |
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| Formula |
C25H36F4N4O4S
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| Molecular Weight |
564.646
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| Canonical SMILES |
COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cnn(CC(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
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| InChI |
InChI=1S/C25H36F4N4O4S/c1-24(2,3)14-33-10-16(9-32-33)8-31-19-13-38(35)12-17(23(19)34)5-15-6-18(26)22(30)20(7-15)37-21(11-36-4)25(27,28)29/h6-7,9-10,17,19,21,23,31,34H,5,8,11-14,30H2,1-4H3/t17-,19+,21-,23+,38-/m1/s1
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| InChIKey |
HRIOTEGBWIQIPA-ZZSUWZICSA-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