General Information of the Compound
| Compound ID |
CP0531380
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| Compound Name |
methyl 3-[[2-[4-[2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
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| Formula |
C40H34N4O9
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| Molecular Weight |
714.731
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| Canonical SMILES |
COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CCN4C(=O)c5ccccc5C4=O)nn3)cc2)c1
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| InChI |
InChI=1S/C40H34N4O9/c1-49-40(48)28-8-6-7-26(23-28)25-52-37-35(45)33-11-4-5-12-34(33)53-36(37)27-13-15-30(16-14-27)51-22-21-50-20-19-43-24-29(41-42-43)17-18-44-38(46)31-9-2-3-10-32(31)39(44)47/h2-16,23-24H,17-22,25H2,1H3
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| InChIKey |
UYSRQULNVDMVNE-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