General Information of the Compound
| Compound ID |
CP0211490
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| Compound Name |
(2R,3S)-5-[3-[[5-(2,6-dimethylpyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
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| Structure |
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| Formula |
C26H30F3N5S
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| Molecular Weight |
501.622
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| Canonical SMILES |
Cc1ccc(-c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(cc4)C(F)(F)F)C3)n2C)c(C)n1
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| InChI |
InChI=1S/C26H30F3N5S/c1-17-5-10-21(18(2)30-17)23-31-32-24(33(23)3)35-14-4-12-34-13-11-25(16-34)15-22(25)19-6-8-20(9-7-19)26(27,28)29/h5-10,22H,4,11-16H2,1-3H3/t22-,25+/m1/s1
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| InChIKey |
MRFLPGUUAPCTFB-RDGATRHJSA-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
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2