General Information of the Compound
| Compound ID |
CP0443799
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| Compound Name |
1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea
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| Structure |
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| Formula |
C32H34F3N5O2
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| Molecular Weight |
577.651
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| Canonical SMILES |
CN(C)C1(Cc2ccccc2)CCN(CC1)c1cc(ccc1CNC(=O)Nc1cccc2c1cc[nH]c2=O)C(F)(F)F
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| InChI |
InChI=1S/C32H34F3N5O2/c1-39(2)31(20-22-7-4-3-5-8-22)14-17-40(18-15-31)28-19-24(32(33,34)35)12-11-23(28)21-37-30(42)38-27-10-6-9-26-25(27)13-16-36-29(26)41/h3-13,16,19H,14-15,17-18,20-21H2,1-2H3,(H,36,41)(H2,37,38,42)
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| InChIKey |
WNTFLRFKOYJRBM-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: PT01515, Mu-type opioid receptor
Protein ID: PT02183, Transient receptor potential cation channel subfamily V member 1