General Information of the Compound
| Compound ID |
CP0440001
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| Compound Name |
1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea
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| Structure |
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| Formula |
C29H35N3O3
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| Molecular Weight |
473.617
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| Canonical SMILES |
CCCCNC(=O)Nc1ccc(cc1)-c1ccc(CN2CCc3cc(OC)c(OC)cc3C2)cc1
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| InChI |
InChI=1S/C29H35N3O3/c1-4-5-15-30-29(33)31-26-12-10-23(11-13-26)22-8-6-21(7-9-22)19-32-16-14-24-17-27(34-2)28(35-3)18-25(24)20-32/h6-13,17-18H,4-5,14-16,19-20H2,1-3H3,(H2,30,31,33)
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| InChIKey |
LXFYAANLQKZEQU-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