General Information of the Compound
| Compound ID |
CP0490349
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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-(2-methylpropanoyl)phenyl]quinoline-2-carboxamide
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| Formula |
C41H40N6O4
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| Molecular Weight |
680.809
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| Canonical SMILES |
COc1cc2CCN(CCc3ccc(cc3)-n3cc(nn3)-c3ccc(C(=O)C(C)C)c(NC(=O)c4ccc5ccccc5n4)c3)Cc2cc1OC
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| InChI |
InChI=1S/C41H40N6O4/c1-26(2)40(48)33-15-11-30(21-36(33)43-41(49)35-16-12-28-7-5-6-8-34(28)42-35)37-25-47(45-44-37)32-13-9-27(10-14-32)17-19-46-20-18-29-22-38(50-3)39(51-4)23-31(29)24-46/h5-16,21-23,25-26H,17-20,24H2,1-4H3,(H,43,49)
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| InChIKey |
CRDPDHTUSFHKGC-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: PT02516, Multidrug resistance-associated protein 1