General Information of the Compound
| Compound ID |
CP0502250
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| Compound Name |
N-[5-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2,3-dimethoxyphenyl]quinoline-3-carboxamide
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| Structure |
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| Formula |
C38H38N4O6
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| Molecular Weight |
646.744
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| Canonical SMILES |
COc1cc2CCN(CCc3ccc(NC(=O)c4cc(NC(=O)c5cnc6ccccc6c5)c(OC)c(OC)c4)cc3)Cc2cc1OC
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| InChI |
InChI=1S/C38H38N4O6/c1-45-33-19-25-14-16-42(23-29(25)21-34(33)46-2)15-13-24-9-11-30(12-10-24)40-37(43)27-18-32(36(48-4)35(20-27)47-3)41-38(44)28-17-26-7-5-6-8-31(26)39-22-28/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,43)(H,41,44)
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| InChIKey |
VNOXYKVYYQPXIW-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