General Information of the Compound
| Compound ID |
CP0388148
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| Compound Name |
3-(3-(2-(4-(2-chloro-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)ethylamino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide
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| Structure |
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| Formula |
C35H39BClF2N3O7
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| Molecular Weight |
697.972
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| Canonical SMILES |
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCOc3ccc(Cc4cc(ccc4Cl)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)=[N+]1[B-]2(F)F
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| InChI |
InChI=1S/C35H39BClF2N3O7/c1-20-15-21(2)41-29(20)18-26-7-6-25(42(26)36(41,38)39)8-12-31(44)40-13-14-48-27-9-3-22(4-10-27)16-24-17-23(5-11-28(24)37)35-34(47)33(46)32(45)30(19-43)49-35/h3-7,9-11,15,17-18,30,32-35,43,45-47H,8,12-14,16,19H2,1-2H3,(H,40,44)/t30-,32-,33+,34-,35+/m1/s1
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| InChIKey |
HTBTZMFTRTUYPA-YPJHJDRYSA-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