General Information of the Compound
| Compound ID |
CP0573803
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| Compound Name |
N-[2-[6-[[2-[4-[(E)-2-(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)ethenyl]phenoxy]acetyl]amino]hexanoylamino]ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[2.2.2]octane-1-carboxamide
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| Structure |
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| Formula |
C51H60BF2N9O6S
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| Molecular Weight |
975.973
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CCC(CC1)(CC2)C(=O)NCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\C2=[N+]3C(C=C2)=Cc2ccc(-c4cccs4)n2[B-]3(F)F)cc1
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| InChI |
InChI=1S/C51H60BF2N9O6S/c1-3-30-60-45-44(46(66)61(31-4-2)49(60)68)58-47(59-45)50-21-24-51(25-22-50,26-23-50)48(67)57-29-28-56-42(64)10-6-5-7-27-55-43(65)34-69-39-18-12-35(13-19-39)11-14-36-15-16-37-33-38-17-20-40(41-9-8-32-70-41)63(38)52(53,54)62(36)37/h8-9,11-20,32-33H,3-7,10,21-31,34H2,1-2H3,(H,55,65)(H,56,64)(H,57,67)(H,58,59)/b14-11+
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| InChIKey |
GODGQMRHDRJJHZ-SDNWHVSQSA-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