General Information of the Compound
| Compound ID |
CP0563376
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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]-5-methoxypyridine-2-carboxamide
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| Formula |
C37H38N6O5
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| Molecular Weight |
646.748
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| Canonical SMILES |
CCC(=O)c1ccc(cc1NC(=O)c1ccc(OC)cn1)-c1cn(nn1)-c1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
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| InChI |
InChI=1S/C37H38N6O5/c1-5-34(44)30-12-8-26(18-32(30)39-37(45)31-13-11-29(46-2)21-38-31)33-23-43(41-40-33)28-9-6-24(7-10-28)14-16-42-17-15-25-19-35(47-3)36(48-4)20-27(25)22-42/h6-13,18-21,23H,5,14-17,22H2,1-4H3,(H,39,45)
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| InChIKey |
UYGRWURGLTYOSJ-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