General Information of the Compound
| Compound ID |
CP0459547
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| Compound Name |
3-(3-(3-(4-(2-chloro-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)propylamino)-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 |
C36H41BClF2N3O7
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| Molecular Weight |
711.999
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| Canonical SMILES |
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCOc3ccc(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/C36H41BClF2N3O7/c1-21-16-22(2)42-30(21)19-27-8-7-26(43(27)37(42,39)40)9-13-32(45)41-14-3-15-49-28-10-4-23(5-11-28)17-25-18-24(6-12-29(25)38)36-35(48)34(47)33(46)31(20-44)50-36/h4-8,10-12,16,18-19,31,33-36,44,46-48H,3,9,13-15,17,20H2,1-2H3,(H,41,45)/t31-,33-,34+,35-,36+/m1/s1
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| InChIKey |
QGFVSKMTFFKWOZ-BOYYEFAASA-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