General Information of the Compound
| Compound ID |
CP0459693
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| Compound Name |
methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-[(5-methylpyrazine-2-carbonyl)amino]benzoate
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| Structure |
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| Formula |
C34H35N5O6
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| Molecular Weight |
609.683
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| Canonical SMILES |
COC(=O)c1ccc(cc1NC(=O)c1cnc(C)cn1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
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| InChI |
InChI=1S/C34H35N5O6/c1-21-18-36-29(19-35-21)33(41)38-28-15-24(7-10-27(28)34(42)45-4)32(40)37-26-8-5-22(6-9-26)11-13-39-14-12-23-16-30(43-2)31(44-3)17-25(23)20-39/h5-10,15-19H,11-14,20H2,1-4H3,(H,37,40)(H,38,41)
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| InChIKey |
MMLZVVUSFLUJIM-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