General Information of the Compound
| Compound ID |
CP0459591
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| Compound Name |
7-[methyl-[(2R)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate
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| Structure |
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| Formula |
C39H47NO7
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| Molecular Weight |
641.805
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| Canonical SMILES |
COc1cc(\C=C\C(=O)OC[C@H](C)CN(C)CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
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| InChI |
InChI=1S/C39H47NO7/c1-28(27-47-36(41)20-19-29-23-34(43-3)38(45-5)35(24-29)44-4)26-40(2)21-13-7-6-8-14-22-46-39(42)37-32-17-11-9-15-30(32)25-31-16-10-12-18-33(31)37/h9-12,15-20,23-25,28H,6-8,13-14,21-22,26-27H2,1-5H3/b20-19+/t28-/m1/s1
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| InChIKey |
KANUQSLCHFWUCR-ZVBLBKCWSA-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