General Information of the Compound
| Compound ID |
CP0916893
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| Compound Name |
1-ethyl-2-[(1E,3E)-3-(1-ethylquinolin-2-(1H)-ylidene)prop-1-enyl]-6-{[6-oxo-6-({2-[2-(2-{4-[2-oxo-2-(6-oxo-5,6-dihydro-11H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]-piperazin-1-yl}ethoxy)ethoxy]ethyl}amino)hexanoyl]-amino}]quinolinium iodide
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| Structure |
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| Formula |
C55H64IN9O6
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| Molecular Weight |
1074.078
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| Canonical SMILES |
CCN1/C(=C/C=C/c2ccc3cc(NC(=O)CCCCC(=O)NCCOCCOCCN4CCN(CC(=O)N5c6ccccc6C(=O)Nc6cccnc65)CC4)ccc3[n+]2CC)C=Cc2ccccc21.[I-]
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| InChI |
InChI=1S/C55H63N9O6.HI/c1-3-62-44(25-22-41-13-5-7-18-48(41)62)14-11-15-45-26-23-42-39-43(24-27-49(42)63(45)4-2)58-52(66)21-10-9-20-51(65)56-29-35-69-37-38-70-36-34-60-30-32-61(33-31-60)40-53(67)64-50-19-8-6-16-46(50)55(68)59-47-17-12-28-57-54(47)64;/h5-8,11-19,22-28,39H,3-4,9-10,20-21,29-38,40H2,1-2H3,(H2-,56,58,59,65,66,68);1H
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| InChIKey |
VPMJQMYWLJISLS-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