General Information of the Compound
| Compound ID |
CP0466254
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| Compound Name |
4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]azetidin-1-yl]sulfonylisoquinoline
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| Structure |
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| Formula |
C26H28N4O2S2
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| Molecular Weight |
492.67
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| Canonical SMILES |
O=S(=O)(N1CC[C@@H]1CCN1CCN(CC1)c1cccc2sccc12)c1cncc2ccccc12
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| InChI |
InChI=1S/C26H28N4O2S2/c31-34(32,26-19-27-18-20-4-1-2-5-22(20)26)30-12-9-21(30)8-11-28-13-15-29(16-14-28)24-6-3-7-25-23(24)10-17-33-25/h1-7,10,17-19,21H,8-9,11-16H2/t21-/m0/s1
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| InChIKey |
APLABOCEGYBQFY-NRFANRHFSA-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Protein ID: PT01005, D(2) dopamine receptor