General Information of the Compound
| Compound ID |
CP0906528
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| Compound Name |
N-{4-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenyl}-2-[(quinoline-6-carbonyl)-amino]-terephthalamic acid trifluoroacetic acid
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| Structure |
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| Formula |
C39H35F3N4O8
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| Molecular Weight |
744.723
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| Canonical SMILES |
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C37H34N4O6.C2HF3O2/c1-46-33-20-24-14-17-41(22-28(24)21-34(33)47-2)16-13-23-5-9-29(10-6-23)39-35(42)27-7-11-30(37(44)45)32(19-27)40-36(43)26-8-12-31-25(18-26)4-3-15-38-31;3-2(4,5)1(6)7/h3-12,15,18-21H,13-14,16-17,22H2,1-2H3,(H,39,42)(H,40,43)(H,44,45);(H,6,7)
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| InChIKey |
NXMNEMZQCUWYLO-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