General Information of the Compound
| Compound ID |
CP0462358
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| Compound Name |
methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(pyrazine-2-carbonylamino)benzoate
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| Structure |
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| Formula |
C33H33N5O6
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| Molecular Weight |
595.656
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| Canonical SMILES |
COC(=O)c1ccc(cc1NC(=O)c1cnccn1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
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| InChI |
InChI=1S/C33H33N5O6/c1-42-29-17-22-11-15-38(20-24(22)18-30(29)43-2)14-10-21-4-7-25(8-5-21)36-31(39)23-6-9-26(33(41)44-3)27(16-23)37-32(40)28-19-34-12-13-35-28/h4-9,12-13,16-19H,10-11,14-15,20H2,1-3H3,(H,36,39)(H,37,40)
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| InChIKey |
XFRXCSTXTDDQQT-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