General Information of the Compound
| Compound ID |
CP0426775
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| Compound Name |
methyl 3-[[2-[4-[2-[2-[4-[[2-[[1-[2-[2-[4-[3-[(3-methoxycarbonylphenyl)methoxy]-4-oxochromen-2-yl]phenoxy]ethoxy]ethyl]triazol-4-yl]methyl-methylamino]ethyl-methylamino]methyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
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| Structure |
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| Formula |
C66H66N8O14
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| Molecular Weight |
1195.296
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| Canonical SMILES |
COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CN(C)CCN(C)Cc4cn(CCOCCOc5ccc(cc5)-c5oc6ccccc6c(=O)c5OCc5cccc(c5)C(=O)OC)nn4)nn3)cc2)c1
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| InChI |
InChI=1S/C66H66N8O14/c1-71(39-51-41-73(69-67-51)29-31-81-33-35-83-53-23-19-47(20-24-53)61-63(59(75)55-15-5-7-17-57(55)87-61)85-43-45-11-9-13-49(37-45)65(77)79-3)27-28-72(2)40-52-42-74(70-68-52)30-32-82-34-36-84-54-25-21-48(22-26-54)62-64(60(76)56-16-6-8-18-58(56)88-62)86-44-46-12-10-14-50(38-46)66(78)80-4/h5-26,37-38,41-42H,27-36,39-40,43-44H2,1-4H3
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| InChIKey |
VFQBCISACJQDMK-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