General Information of the Compound
| Compound ID |
CP0525036
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| Compound Name |
1-[2-[[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
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| Structure |
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| Formula |
C29H25F3N4O4
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| Molecular Weight |
550.537
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| Canonical SMILES |
Oc1ccc(CN2CCc3c(C2)cccc3Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
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| InChI |
InChI=1S/C29H25F3N4O4/c30-29(31,32)40-23-12-8-21(9-13-23)34-28(38)35-25-4-2-15-33-27(25)39-26-5-1-3-20-18-36(16-14-24(20)26)17-19-6-10-22(37)11-7-19/h1-13,15,37H,14,16-18H2,(H2,34,35,38)
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| InChIKey |
WVPLACJWBZEWJI-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