General Information of the Compound
| Compound ID |
CP0403128
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| Compound Name |
3-(3-((4-(4-(2-chloro-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)butyl)(isobutyl)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 |
C41H51BClF2N3O7
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| Molecular Weight |
782.134
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| Canonical SMILES |
CC(C)CN(CCCCOc1ccc(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/C41H51BClF2N3O7/c1-25(2)23-46(37(50)16-12-31-10-11-32-22-35-26(3)19-27(4)47(35)42(44,45)48(31)32)17-5-6-18-54-33-13-7-28(8-14-33)20-30-21-29(9-15-34(30)43)41-40(53)39(52)38(51)36(24-49)55-41/h7-11,13-15,19,21-22,25,36,38-41,49,51-53H,5-6,12,16-18,20,23-24H2,1-4H3/t36-,38-,39+,40-,41+/m1/s1
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| InChIKey |
PYEDVBZLJGVTQI-REIISCNKSA-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