General Information of the Compound
| Compound ID |
CP0703546
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| Compound Name |
[2H]-(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(1R)-2,2,2-trifluoro-1-(methoxymethyl)ethoxy]phenyl]methyl]-5-[[(3-tert-butylphenyl)-dideuterio-methyl]amino]-1-oxido-tetrahydrothiopyran-1-ium-4-ol
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| Structure |
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| Formula |
C27H36F4N2O4S
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| Molecular Weight |
562.6662036
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| Canonical SMILES |
[2H]C([2H])(N[C@H]1C[S@+]([O-])C[C@@H](Cc2cc(F)c(N)c(O[C@H](COC)C(F)(F)F)c2)[C@@H]1O)c1cccc(C(C)(C)C)c1
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| InChI |
InChI=1S/C27H36F4N2O4S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-38(35)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)37-23(13-36-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+,38-/m1/s1/i12D2
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| InChIKey |
FIUDDEQHPBHZBI-CPTQHNDESA-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