General Information of the Compound
| Compound ID |
CP0394487
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| Compound Name |
N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide
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| Structure |
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| Formula |
C37H36N4O5
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| Molecular Weight |
616.718
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| Canonical SMILES |
COc1cc(NC(=O)c2cnc3ccccc3c2)cc(c1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
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| InChI |
InChI=1S/C37H36N4O5/c1-44-32-18-27(17-31(21-32)40-37(43)28-16-26-6-4-5-7-33(26)38-22-28)36(42)39-30-10-8-24(9-11-30)12-14-41-15-13-25-19-34(45-2)35(46-3)20-29(25)23-41/h4-11,16-22H,12-15,23H2,1-3H3,(H,39,42)(H,40,43)
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| InChIKey |
IDFFNTINIUWLMJ-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