General Information of the Compound
| Compound ID |
CP0386759
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| Compound Name |
2-[[5-[12-chloro-5-[[3-[2-[6-[3-[4-[(E)-2-(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)ethenyl]phenyl]propanoylamino]hexanoylamino]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 |
C55H55BClF2N15O5S3
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| Molecular Weight |
1186.607
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| Canonical SMILES |
Cc1cc(C)n2c1C=C1C=CC(\C=C\c3ccc(CCC(=O)NCCCCCC(=O)NCCNC(=O)CCNc4nc5C(c6ccc(Cl)cc6C=Cc5s4)c4cn(Cc5nc(cs5)C(=O)Nc5nnn[nH]5)c(=O)[nH]c4=S)cc3)=[N+]1[B-]2(F)F
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| InChI |
InChI=1S/C55H55BClF2N15O5S3/c1-32-26-33(2)73-43(32)28-39-17-16-38(74(39)56(73,58)59)15-11-34-7-9-35(10-8-34)12-20-46(76)60-22-5-3-4-6-45(75)61-24-25-62-47(77)21-23-63-54-65-50-44(82-54)19-13-36-27-37(57)14-18-40(36)49(50)41-29-72(55(79)67-52(41)80)30-48-64-42(31-81-48)51(78)66-53-68-70-71-69-53/h7-11,13-19,26-29,31,49H,3-6,12,20-25,30H2,1-2H3,(H,60,76)(H,61,75)(H,62,77)(H,63,65)(H,67,79,80)(H2,66,68,69,70,71,78)/b15-11+
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| InChIKey |
QGXVMPBEEBYKSJ-RVDMUPIBSA-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