General Information of the Compound
| Compound ID |
CP0459548
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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)propyl)(methyl)amino)-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 |
C37H43BClF2N3O7
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| Molecular Weight |
726.026
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| Canonical SMILES |
CN(CCCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F
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| InChI |
InChI=1S/C37H43BClF2N3O7/c1-22-17-23(2)43-31(22)20-28-9-8-27(44(28)38(43,40)41)10-14-33(46)42(3)15-4-16-50-29-11-5-24(6-12-29)18-26-19-25(7-13-30(26)39)37-36(49)35(48)34(47)32(21-45)51-37/h5-9,11-13,17,19-20,32,34-37,45,47-49H,4,10,14-16,18,21H2,1-3H3/t32-,34-,35+,36-,37+/m1/s1
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| InChIKey |
DQINPFYQLAEVHY-VDLPFXIBSA-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