General Information of the Compound
| Compound ID |
CP0512833
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| Compound Name |
1-N-[2-[[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]ethyl]-5-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]-3-N-(2H-tetrazol-5-yl)benzene-1,3-dicarboxamide
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| Structure |
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| Formula |
C56H46BF2N11O5S2
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| Molecular Weight |
1065.998
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| Canonical SMILES |
Cc1ccc2C(c3ccc(C)cc3C=Cc2c1)c1cn(Cc2cc(cc(c2)C(=O)Nc2nnn[nH]2)C(=O)NCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)c(=O)[nH]c1=S
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| InChI |
InChI=1S/C56H46BF2N11O5S2/c1-33-5-18-45-37(24-33)10-11-38-25-34(2)6-19-46(38)51(45)47-31-68(56(74)63-54(47)76)30-36-26-39(28-40(27-36)53(73)62-55-64-66-67-65-55)52(72)61-22-21-60-50(71)32-75-44-16-8-35(9-17-44)7-12-41-13-14-42-29-43-15-20-48(49-4-3-23-77-49)70(43)57(58,59)69(41)42/h3-20,23-29,31,51H,21-22,30,32H2,1-2H3,(H,60,71)(H,61,72)(H,63,74,76)(H2,62,64,65,66,67,73)/b12-7+
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| InChIKey |
UQWRFYONXAKSML-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