General Information of the Compound
| Compound ID |
CP0966842
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| Compound Name |
(2S,3S,4S)-2-((1R)-2-Amino-1-((2S,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-4-methoxytetrahydrofuran-2-yl)-2-oxoethoxy)-3,4-dihydroxy-N-(4-(4-(4-(trifluoromethoxy)phenoxy)piperidin-1-yl)benzyl)-3,4-dihydro-2H-pyran-6-carboxamide
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| Formula |
C36H40F3N5O13
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| Molecular Weight |
807.732
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| Canonical SMILES |
CO[C@@H]1[C@H](O)[C@@H]([C@@H](O[C@H]2OC(C(=O)NCc3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O
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| InChI |
InChI=1S/C36H40F3N5O13/c1-52-29-27(48)28(55-33(29)44-15-12-25(46)42-35(44)51)30(31(40)49)56-34-26(47)23(45)16-24(54-34)32(50)41-17-18-2-4-19(5-3-18)43-13-10-21(11-14-43)53-20-6-8-22(9-7-20)57-36(37,38)39/h2-9,12,15-16,21,23,26-30,33-34,45,47-48H,10-11,13-14,17H2,1H3,(H2,40,49)(H,41,50)(H,42,46,51)/t23-,26-,27+,28-,29+,30+,33+,34+/m0/s1
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| InChIKey |
WNYCDECMGYDEDQ-XXRAEKJGSA-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