General Information of the Compound
| Compound ID |
CP0868562
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| Compound Name |
endo-5,5-difluoro-3-(4-methoxyphenyl)-7,9-dimethyl-8-(3-(6-(3-(3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-ylcarbamoyl)-1H-indazol-1-yl)propylamino)-6-oxohexylamino)-3-oxopropyl)-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide
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| Formula |
C47H59BF2N8O4
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| Molecular Weight |
848.849
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| Canonical SMILES |
COc1ccc(C2=[N+]3C(=Cc4c(C)c(CCC(=O)NCCCCCC(=O)NCCCn5nc(C(=O)N[C@@H]6C[C@H]7CCC[C@@H](C6)N7C)c6ccccc65)c(C)n4[B-]3(F)F)C=C2)cc1
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| InChI |
InChI=1S/C47H59BF2N8O4/c1-31-39(32(2)57-43(31)30-37-19-23-41(58(37)48(57,49)50)33-17-20-38(62-4)21-18-33)22-24-45(60)51-25-9-5-6-16-44(59)52-26-11-27-56-42-15-8-7-14-40(42)46(54-56)47(61)53-34-28-35-12-10-13-36(29-34)55(35)3/h7-8,14-15,17-21,23,30,34-36H,5-6,9-13,16,22,24-29H2,1-4H3,(H,51,60)(H,52,59)(H,53,61)/t34-,35-,36+
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| InChIKey |
CBHIMCIVCXZMRS-DNZQSCRFSA-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