General Information of the Compound
| Compound ID |
CP0388227
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| Compound Name |
3-(3-(8-(4-(2-chloro-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)octylamino)-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 |
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCCCCOc3ccc(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/C41H51BClF2N3O7/c1-26-21-27(2)47-35(26)24-32-13-12-31(48(32)42(47,44)45)14-18-37(50)46-19-7-5-3-4-6-8-20-54-33-15-9-28(10-16-33)22-30-23-29(11-17-34(30)43)41-40(53)39(52)38(51)36(25-49)55-41/h9-13,15-17,21,23-24,36,38-41,49,51-53H,3-8,14,18-20,22,25H2,1-2H3,(H,46,50)/t36-,38-,39+,40-,41+/m1/s1
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| InChIKey |
LSKFDSMCAHBGRD-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