General Information of the Compound
| Compound ID |
CP0108631
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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-[(4-tert-butylpyridin-2-yl)methylamino]-1-oxothian-4-ol
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| Structure |
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| Formula |
C26H35F4N3O4S
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| Molecular Weight |
561.642
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| Canonical SMILES |
COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cc(ccn3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F
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| InChI |
InChI=1S/C26H35F4N3O4S/c1-25(2,3)17-5-6-32-18(10-17)11-33-20-14-38(35)13-16(24(20)34)7-15-8-19(27)23(31)21(9-15)37-22(12-36-4)26(28,29)30/h5-6,8-10,16,20,22,24,33-34H,7,11-14,31H2,1-4H3/t16-,20+,22-,24+,38-/m1/s1
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| InChIKey |
PMIMNVFAGLMWQP-NNWAQCLVSA-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