General Information of the Compound
| Compound ID |
CP0494143
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| Compound Name |
methyl 3-[[2-[4-[2-[2-[2-[4-[[benzyl(2-hydroxyethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
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| Formula |
C42H44N4O9
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| Molecular Weight |
748.833
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| Canonical SMILES |
COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(CN(CCO)Cc4ccccc4)nn3)cc2)c1
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| InChI |
InChI=1S/C42H44N4O9/c1-50-42(49)34-11-7-10-32(26-34)30-54-41-39(48)37-12-5-6-13-38(37)55-40(41)33-14-16-36(17-15-33)53-25-24-52-23-22-51-21-19-46-29-35(43-44-46)28-45(18-20-47)27-31-8-3-2-4-9-31/h2-17,26,29,47H,18-25,27-28,30H2,1H3
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| InChIKey |
ITPZKJDGQFUXAL-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