General Information of the Compound
| Compound ID |
CP0488148
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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)methyl)benzyl)(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 |
C42H45BClF2N3O7
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| Molecular Weight |
788.097
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| Canonical SMILES |
CN(Cc1ccc(COc2ccc(Cc3cc(ccc3Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1)C(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F
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| InChI |
InChI=1S/C42H45BClF2N3O7/c1-25-18-26(2)48-36(25)21-33-12-11-32(49(33)43(48,45)46)13-17-38(51)47(3)22-28-4-6-29(7-5-28)24-55-34-14-8-27(9-15-34)19-31-20-30(10-16-35(31)44)42-41(54)40(53)39(52)37(23-50)56-42/h4-12,14-16,18,20-21,37,39-42,50,52-54H,13,17,19,22-24H2,1-3H3/t37-,39-,40+,41-,42+/m1/s1
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| InChIKey |
AJHWVDXXGHYQJZ-WYLGWBRSSA-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