General Information of the Compound
| Compound ID |
CP0426777
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| Compound Name |
methyl 3-[[2-[4-[2-[2-[2-[4-[[N-[[1-[2-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]anilino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
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| Structure |
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| Formula |
C72H69N7O16
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| Molecular Weight |
1288.377
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| Canonical SMILES |
COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(CN(Cc4cn(CCOCCOCCOc5ccc(cc5)-c5oc6ccccc6c(=O)c5OCc5cccc(c5)C(=O)OC)nn4)c4ccccc4)nn3)cc2)c1
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| InChI |
InChI=1S/C72H69N7O16/c1-84-71(82)54-14-10-12-50(42-54)48-92-69-65(80)61-18-6-8-20-63(61)94-67(69)52-22-26-59(27-23-52)90-40-38-88-36-34-86-32-30-78-46-56(73-75-78)44-77(58-16-4-3-5-17-58)45-57-47-79(76-74-57)31-33-87-35-37-89-39-41-91-60-28-24-53(25-29-60)68-70(66(81)62-19-7-9-21-64(62)95-68)93-49-51-13-11-15-55(43-51)72(83)85-2/h3-29,42-43,46-47H,30-41,44-45,48-49H2,1-2H3
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| InChIKey |
ZACFSBIBIPFAPF-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