General Information of the Compound
| Compound ID |
CP0506045
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| Compound Name |
3-(4-(2-(5-(3-(4-((4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)methyl)benzyl)thioureido)pentylamino)-2-oxoethoxy)phenyl)-5,5-difluoro-7-(thiophen-2-yl)-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide
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| Structure |
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| Formula |
C49H50BF2N9O2S2
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| Molecular Weight |
909.942
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| Canonical SMILES |
CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=S)NCCCCCNC(=O)COc2ccc(cc2)C2=[N+]3C(C=C2)=Cc2ccc(-c4cccs4)n2[B-]3(F)F)cc1
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| InChI |
InChI=1S/C49H50BF2N9O2S2/c1-2-3-13-44-58-46-47(39-10-5-6-11-40(39)57-48(46)53)59(44)31-34-16-14-33(15-17-34)30-56-49(64)55-27-8-4-7-26-54-45(62)32-63-38-22-18-35(19-23-38)41-24-20-36-29-37-21-25-42(43-12-9-28-65-43)61(37)50(51,52)60(36)41/h5-6,9-12,14-25,28-29H,2-4,7-8,13,26-27,30-32H2,1H3,(H2,53,57)(H,54,62)(H2,55,56,64)
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| InChIKey |
FETUQBODLIGSQE-UHFFFAOYSA-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