General Information of the Compound
| Compound ID |
CP0394398
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| Compound Name |
7-[2-[benzyl-[[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]ethoxy]-2-phenylchromen-4-one
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| Structure |
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| Formula |
C48H44N4O8
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| Molecular Weight |
804.9
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| Canonical SMILES |
O=c1cc(oc2ccccc12)-c1ccc(OCCOCCOCCn2cc(CN(CCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)Cc3ccccc3)nn2)cc1
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| InChI |
InChI=1S/C48H44N4O8/c53-43-30-47(59-45-14-8-7-13-41(43)45)37-15-17-39(18-16-37)58-28-27-56-26-25-55-23-22-52-34-38(49-50-52)33-51(32-35-9-3-1-4-10-35)21-24-57-40-19-20-42-44(54)31-46(60-48(42)29-40)36-11-5-2-6-12-36/h1-20,29-31,34H,21-28,32-33H2
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| InChIKey |
VSDPSJRYWAXOOR-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
Protein ID: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Protein ID: PT02516, Multidrug resistance-associated protein 1