General Information of the Compound
| Compound ID |
CP0470979
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| Compound Name |
1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea
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| Structure |
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| Formula |
C31H37F4N5O3S
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| Molecular Weight |
635.728
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| Canonical SMILES |
CN(C)C1(Cc2ccccc2)CCN(CC1)c1cc(ccc1CNC(=O)Nc1ccc(CNS(C)(=O)=O)c(F)c1)C(F)(F)F
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| InChI |
InChI=1S/C31H37F4N5O3S/c1-39(2)30(19-22-7-5-4-6-8-22)13-15-40(16-14-30)28-17-25(31(33,34)35)11-9-24(28)20-36-29(41)38-26-12-10-23(27(32)18-26)21-37-44(3,42)43/h4-12,17-18,37H,13-16,19-21H2,1-3H3,(H2,36,38,41)
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| InChIKey |
BTSXVDVOXXMFFM-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