General Information of the Compound
| Compound ID |
CP0396194
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| Compound Name |
2-[4-methyl-5-[3-[(2S,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole
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| Structure |
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| Formula |
C22H24F3N5S2
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| Molecular Weight |
479.597
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| Canonical SMILES |
Cn1c(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1nccs1
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| InChI |
InChI=1S/C22H24F3N5S2/c1-29-18(19-26-8-12-31-19)27-28-20(29)32-11-2-9-30-10-7-21(14-30)13-17(21)15-3-5-16(6-4-15)22(23,24)25/h3-6,8,12,17H,2,7,9-11,13-14H2,1H3/t17-,21-/m0/s1
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| InChIKey |
YMMKVLDFUKHZTJ-UWJYYQICSA-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