General Information of the Compound
| Compound ID |
CP0417076
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| Compound Name |
3-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride
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| Structure |
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| Formula |
C27H31ClF3N3O2S
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| Molecular Weight |
554.078
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| Canonical SMILES |
Cl.FC(F)(F)c1ccc(cc1)N1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
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| InChI |
InChI=1S/C27H30F3N3O2S.ClH/c28-27(29,30)22-11-13-23(14-12-22)32-19-17-31(18-20-32)15-3-1-2-4-16-33-24-9-5-7-21-8-6-10-25(26(21)24)36(33,34)35;/h5-14H,1-4,15-20H2;1H
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| InChIKey |
JEDORQMDIGPHLR-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: 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