General Information of the Compound
| Compound ID |
CP0455125
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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)benzylamino)-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 |
C41H43BClF2N3O7
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| Molecular Weight |
774.07
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| Canonical SMILES |
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCc3ccc(COc4ccc(Cc5cc(ccc5Cl)[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)cc3)=[N+]1[B-]2(F)F
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| InChI |
InChI=1S/C41H43BClF2N3O7/c1-24-17-25(2)47-35(24)20-32-11-10-31(48(32)42(47,44)45)12-16-37(50)46-21-27-3-5-28(6-4-27)23-54-33-13-7-26(8-14-33)18-30-19-29(9-15-34(30)43)41-40(53)39(52)38(51)36(22-49)55-41/h3-11,13-15,17,19-20,36,38-41,49,51-53H,12,16,18,21-23H2,1-2H3,(H,46,50)/t36-,38-,39+,40-,41+/m1/s1
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| InChIKey |
PKCOXSSKKYPYMF-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