General Information of the Compound
| Compound ID |
CP0382010
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| Compound Name |
methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoxaline-2-carbonylamino)benzoate
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| Structure |
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| Formula |
C37H35N5O6
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| Molecular Weight |
645.716
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| Canonical SMILES |
COC(=O)c1ccc(cc1NC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
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| InChI |
InChI=1S/C37H35N5O6/c1-46-33-19-24-15-17-42(22-26(24)20-34(33)47-2)16-14-23-8-11-27(12-9-23)39-35(43)25-10-13-28(37(45)48-3)31(18-25)41-36(44)32-21-38-29-6-4-5-7-30(29)40-32/h4-13,18-21H,14-17,22H2,1-3H3,(H,39,43)(H,41,44)
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| InChIKey |
PFSYTCDBLGSLFB-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