General Information of the Compound
| Compound ID |
CP0878922
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| Compound Name |
(Z)-3-(4-((1-(4-(3-(5-Amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)propyl)phenoxy)-2,10,17-trioxo-3,6,9,16-tetraazaoctadecan-18-yl)oxy)styryl)-5,5-difluoro-8-(1Hpyrrol-2-yl)-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
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| Structure |
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| Formula |
C54H57BF2N14O6
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| Molecular Weight |
1046.95
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| Canonical SMILES |
Nc1nc2c(cnn2CCCc2ccc(OCC(=O)NCCNCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7ccc[nH]7)n6[B-]5(F)F)C=C4)cc3)cc2)c2nc(-c3ccco3)nn12
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| InChI |
InChI=1S/C54H57BF2N14O6/c56-55(57)69-39(17-18-40(69)33-41-19-24-46(70(41)55)45-8-4-26-60-45)16-11-38-14-22-43(23-15-38)76-35-49(73)61-25-3-1-2-10-48(72)62-29-27-59-28-30-63-50(74)36-77-42-20-12-37(13-21-42)7-5-31-68-52-44(34-64-68)53-65-51(47-9-6-32-75-47)67-71(53)54(58)66-52/h4,6,8-9,11-24,26,32-34,59-60H,1-3,5,7,10,25,27-31,35-36H2,(H2,58,66)(H,61,73)(H,62,72)(H,63,74)/b16-11+
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| InChIKey |
ZSQQAMPWXALWKR-LFIBNONCSA-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