General Information of the Compound
| Compound ID |
CP0416710
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| Compound Name |
3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
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| Structure |
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| Formula |
C28H33F4N5S
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| Molecular Weight |
547.666
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| Canonical SMILES |
Cn1c(SCCCN2CCC3(CC2)CCN(CC3)c2ccc(cc2F)C(F)(F)F)nnc1-c1ccccc1
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| InChI |
InChI=1S/C28H33F4N5S/c1-35-25(21-6-3-2-4-7-21)33-34-26(35)38-19-5-14-36-15-10-27(11-16-36)12-17-37(18-13-27)24-9-8-22(20-23(24)29)28(30,31)32/h2-4,6-9,20H,5,10-19H2,1H3
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| InChIKey |
WUDCCQFZITUELQ-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor