General Information of the Compound
| Compound ID |
CP0507030
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| Compound Name |
(2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)pyridin-3-yl]-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 |
C25H25F6N5S
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| Molecular Weight |
541.565
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| Canonical SMILES |
Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1cccnc1C(F)(F)F
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| InChI |
InChI=1S/C25H25F6N5S/c1-35-21(18-4-2-10-32-20(18)25(29,30)31)33-34-22(35)37-13-3-11-36-12-9-23(15-36)14-19(23)16-5-7-17(8-6-16)24(26,27)28/h2,4-8,10,19H,3,9,11-15H2,1H3/t19-,23+/m1/s1
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| InChIKey |
DVUOLXOWKHDIAV-XXBNENTESA-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