General Information of the Compound
| Compound ID |
CP0462357
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| Compound Name |
N-[5-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-methylphenyl]quinoline-3-carboxamide
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| Structure |
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| Formula |
C37H36N4O4
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| Molecular Weight |
600.719
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| Canonical SMILES |
COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C)c(NC(=O)c5cnc6ccccc6c5)c4)cc3)Cc2cc1OC
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| InChI |
InChI=1S/C37H36N4O4/c1-24-8-11-28(19-33(24)40-37(43)29-18-27-6-4-5-7-32(27)38-22-29)36(42)39-31-12-9-25(10-13-31)14-16-41-17-15-26-20-34(44-2)35(45-3)21-30(26)23-41/h4-13,18-22H,14-17,23H2,1-3H3,(H,39,42)(H,40,43)
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| InChIKey |
NCKBFOUPAZMEMD-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: PT03217, ATP-binding cassette sub-family C member 2
Protein ID: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2