General Information of the Compound
| Compound ID |
CP0543538
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| Compound Name |
[9-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
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| Structure |
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| Formula |
C51H55N8O3S+
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| Molecular Weight |
860.121
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| Canonical SMILES |
CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(cc3oc3cc(ccc23)=[N+](CC)CC)N(CC)CC)cc1
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| InChI |
InChI=1S/C51H54N8O3S/c1-6-11-16-45-56-47-48(38-14-12-13-15-42(38)55-49(47)52)59(45)31-33-19-17-32(18-20-33)30-53-51(63)54-34-21-24-37(41(27-34)50(60)61)46-39-25-22-35(57(7-2)8-3)28-43(39)62-44-29-36(23-26-40(44)46)58(9-4)10-5/h12-15,17-29H,6-11,16,30-31H2,1-5H3,(H4,52,53,55,60,61,63)/p+1
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| InChIKey |
XAPIFXNWDIMXMJ-UHFFFAOYSA-O
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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