General Information of the Compound
| Compound ID |
CP0500776
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| Compound Name |
N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide
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| Formula |
C40H38N6O4
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| Molecular Weight |
666.782
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| Canonical SMILES |
CCC(=O)c1ccc(cc1NC(=O)c1ccc2ccccc2n1)-c1cn(nn1)-c1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
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| InChI |
InChI=1S/C40H38N6O4/c1-4-37(47)32-15-11-29(21-35(32)42-40(48)34-16-12-27-7-5-6-8-33(27)41-34)36-25-46(44-43-36)31-13-9-26(10-14-31)17-19-45-20-18-28-22-38(49-2)39(50-3)23-30(28)24-45/h5-16,21-23,25H,4,17-20,24H2,1-3H3,(H,42,48)
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| InChIKey |
KQTJIUOOFLJRAY-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