General Information of the Compound
| Compound ID |
CP0500949
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| Compound Name |
3-(3-(6-(4-(2-chloro-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)hexylamino)-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 |
C39H47BClF2N3O7
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| Molecular Weight |
754.08
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| Canonical SMILES |
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCCOc3ccc(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/C39H47BClF2N3O7/c1-24-19-25(2)45-33(24)22-30-11-10-29(46(30)40(45,42)43)12-16-35(48)44-17-5-3-4-6-18-52-31-13-7-26(8-14-31)20-28-21-27(9-15-32(28)41)39-38(51)37(50)36(49)34(23-47)53-39/h7-11,13-15,19,21-22,34,36-39,47,49-51H,3-6,12,16-18,20,23H2,1-2H3,(H,44,48)/t34-,36-,37+,38-,39+/m1/s1
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| InChIKey |
CPJYVUYFKPKRGP-RZJQWKCISA-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