General Information of the Compound
| Compound ID |
CP0476270
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| Compound Name |
N-[2-[2-[2-[3-[[12-chloro-2-(1-methyl-2-oxo-4-sulfanylidenepyrimidin-5-yl)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-5-yl]amino]propanoylamino]ethoxy]ethoxy]ethyl]-6-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]hexanamide
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| Structure |
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| Formula |
C46H55BClF2N9O6S2
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| Molecular Weight |
978.398
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| Canonical SMILES |
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)NCCOCCOCCNC(=O)CCNc3nc4C(c5ccc(Cl)cc5C=Cc4s3)c3cn(C)c(=O)[nH]c3=S)=[N+]1[B-]2(F)F
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| InChI |
InChI=1S/C46H55BClF2N9O6S2/c1-29-25-30(2)58-37(29)27-34-11-10-33(59(34)47(58,49)50)12-15-40(61)51-17-6-4-5-7-39(60)52-19-21-64-23-24-65-22-20-53-41(62)16-18-54-45-55-43-38(67-45)14-8-31-26-32(48)9-13-35(31)42(43)36-28-57(3)46(63)56-44(36)66/h8-11,13-14,25-28,42H,4-7,12,15-24H2,1-3H3,(H,51,61)(H,52,60)(H,53,62)(H,54,55)(H,56,63,66)
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| InChIKey |
MQPNZSPJDOSGMI-UHFFFAOYSA-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