General Information of the Compound
| Compound ID |
CP0482208
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| Compound Name |
methyl 3-[[2-[4-[2-[2-[4-[[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-(pyridin-4-ylmethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
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| Structure |
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| Formula |
C68H62N8O14
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| Molecular Weight |
1215.286
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| Canonical SMILES |
COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CN(Cc4cn(CCOCCOc5ccc(cc5)-c5oc6ccccc6c(=O)c5OCc5cccc(c5)C(=O)OC)nn4)Cc4ccncc4)nn3)cc2)c1
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| InChI |
InChI=1S/C68H62N8O14/c1-81-67(79)51-11-7-9-47(37-51)44-87-65-61(77)57-13-3-5-15-59(57)89-63(65)49-17-21-55(22-18-49)85-35-33-83-31-29-75-42-53(70-72-75)40-74(39-46-25-27-69-28-26-46)41-54-43-76(73-71-54)30-32-84-34-36-86-56-23-19-50(20-24-56)64-66(62(78)58-14-4-6-16-60(58)90-64)88-45-48-10-8-12-52(38-48)68(80)82-2/h3-28,37-38,42-43H,29-36,39-41,44-45H2,1-2H3
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| InChIKey |
XHMSFJHWXAOBPC-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