General Information of the Compound
| Compound ID |
CP0516086
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| Compound Name |
4-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
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| Structure |
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| Formula |
C23H27FN6OS
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| Molecular Weight |
454.575
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| Canonical SMILES |
Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(F)cc2)nnc1-c1cc[nH]c(=O)c1
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| InChI |
InChI=1S/C23H27FN6OS/c1-28-22(16-7-9-25-21(31)13-16)26-27-23(28)32-12-2-10-29-14-17-8-11-30(20(17)15-29)19-5-3-18(24)4-6-19/h3-7,9,13,17,20H,2,8,10-12,14-15H2,1H3,(H,25,31)
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| InChIKey |
LHVNTWQOJGSYCB-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
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2