General Information of the Compound
| Compound ID |
CP0524409
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| Compound Name |
3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-[2-[2-[2-[2-[2-[3-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
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| Structure |
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| Formula |
C49H61BF2N8O9S
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| Molecular Weight |
986.949
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| Canonical SMILES |
F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(CCC(=O)NCCOCCOCCOCCOCCOCCOCCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc45)CC3)=[N+]12
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| InChI |
InChI=1S/C49H61BF2N8O9S/c51-50(52)59-38(10-11-39(59)36-40-12-14-44(60(40)50)45-9-4-35-70-45)13-15-46(61)53-17-24-65-26-28-67-30-32-69-34-33-68-31-29-66-27-25-64-23-5-18-56-19-21-57(22-20-56)37-47(62)58-43-8-2-1-6-41(43)49(63)55-42-7-3-16-54-48(42)58/h1-4,6-12,14,16,35-36H,5,13,15,17-34,37H2,(H,53,61)(H,55,63)
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| InChIKey |
YEGTVRCYFGBMJN-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