General Information of the Compound
| Compound ID |
CP0904107
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| Compound Name |
N-{4-[2-(7-Methoxy-6-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-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 |
C45H47F3N4O11
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| Molecular Weight |
876.882
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| Canonical SMILES |
COCCOCCOCCOc1cc2c(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/C43H46N4O9.C2HF3O2/c1-52-18-19-54-20-21-55-22-23-56-40-26-30-14-17-47(28-34(30)27-39(40)53-2)16-13-29-5-9-35(10-6-29)45-41(48)33-7-11-36(43(50)51)38(25-33)46-42(49)32-8-12-37-31(24-32)4-3-15-44-37;3-2(4,5)1(6)7/h3-12,15,24-27H,13-14,16-23,28H2,1-2H3,(H,45,48)(H,46,49)(H,50,51);(H,6,7)
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| InChIKey |
XIQAOZHTIGTCBE-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