General Information of the Compound
| Compound ID |
CP0541421
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| Compound Name |
methyl 3-[[2-[4-[2-[2-[4-[[N-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl]anilino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
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| Structure |
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| Formula |
C68H61N7O14
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| Molecular Weight |
1200.271
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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)c4ccccc4)nn3)cc2)c1
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| InChI |
InChI=1S/C68H61N7O14/c1-80-67(78)50-14-10-12-46(38-50)44-86-65-61(76)57-18-6-8-20-59(57)88-63(65)48-22-26-55(27-23-48)84-36-34-82-32-30-74-42-52(69-71-74)40-73(54-16-4-3-5-17-54)41-53-43-75(72-70-53)31-33-83-35-37-85-56-28-24-49(25-29-56)64-66(62(77)58-19-7-9-21-60(58)89-64)87-45-47-13-11-15-51(39-47)68(79)81-2/h3-29,38-39,42-43H,30-37,40-41,44-45H2,1-2H3
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| InChIKey |
RVPVENSJPFLUOP-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