General Information of the Compound
| Compound ID |
CP0437995
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| Compound Name |
methyl 4-[[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoate
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| Structure |
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| Formula |
C44H48N4O9
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| Molecular Weight |
776.887
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| Canonical SMILES |
COCCOCCOCCOc1cc2CN(CCc3ccc(NC(=O)c4ccc(C(=O)OC)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)CCc2cc1OC
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| InChI |
InChI=1S/C44H48N4O9/c1-52-20-21-55-22-23-56-24-25-57-41-28-34-29-48(19-17-32(34)27-40(41)53-2)18-16-30-8-12-35(13-9-30)45-42(49)33-10-14-36(44(51)54-3)39(26-33)47-43(50)38-15-11-31-6-4-5-7-37(31)46-38/h4-15,26-28H,16-25,29H2,1-3H3,(H,45,49)(H,47,50)
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| InChIKey |
ILJPDTWUECJVGE-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