General Information of the Compound
| Compound ID |
CP0512795
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| Compound Name |
2-[[5-[12-chloro-5-[[3-[2-[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]ethylamino]-3-oxopropyl]amino]-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]-N-(2H-tetrazol-5-yl)-1,3-thiazole-4-carboxamide
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| Structure |
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| Formula |
C41H38BClF2N14O4S3
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| Molecular Weight |
971.311
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| Canonical SMILES |
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCNC(=O)CCNc3nc4C(c5ccc(Cl)cc5C=Cc4s3)c3cn(Cc4nc(cs4)C(=O)Nc4nnn[nH]4)c(=O)[nH]c3=S)=[N+]1[B-]2(F)F
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| InChI |
InChI=1S/C41H38BClF2N14O4S3/c1-21-15-22(2)58-30(21)17-26-6-5-25(59(26)42(58,44)45)7-10-32(60)46-13-14-47-33(61)11-12-48-40-50-36-31(66-40)9-3-23-16-24(43)4-8-27(23)35(36)28-18-57(41(63)52-38(28)64)19-34-49-29(20-65-34)37(62)51-39-53-55-56-54-39/h3-6,8-9,15-18,20,35H,7,10-14,19H2,1-2H3,(H,46,60)(H,47,61)(H,48,50)(H,52,63,64)(H2,51,53,54,55,56,62)
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| InChIKey |
ZQWCLZKEBZLAQZ-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