General Information of the Compound
| Compound ID |
CP0387323
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| Compound Name |
2-[[5-[12-chloro-5-[[3-[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]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 |
C56H51BClF2N15O6S4
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| Molecular Weight |
1242.652
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| Canonical SMILES |
F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(\C=C\c3ccc(OCC(=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+]12
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| InChI |
InChI=1S/C56H51BClF2N15O6S4/c58-35-11-18-40-34(27-35)10-20-45-51(50(40)41-29-73(56(80)68-53(41)82)30-49-65-42(32-84-49)52(79)67-54-69-71-72-70-54)66-55(85-45)64-23-21-47(77)63-25-24-62-46(76)6-2-1-3-22-61-48(78)31-81-39-16-8-33(9-17-39)7-12-36-13-14-37-28-38-15-19-43(44-5-4-26-83-44)75(38)57(59,60)74(36)37/h4-5,7-20,26-29,32,50H,1-3,6,21-25,30-31H2,(H,61,78)(H,62,76)(H,63,77)(H,64,66)(H,68,80,82)(H2,67,69,70,71,72,79)/b12-7+
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| InChIKey |
VRVJYJYBTMSOOF-KPKJPENVSA-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