General Information of the Compound
| Compound ID |
CP0390936
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| Compound Name |
5-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]azepan-1-yl]sulfonylquinoline
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| Structure |
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| Formula |
C29H34N4O2S2
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| Molecular Weight |
534.751
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| Canonical SMILES |
O=S(=O)(N1CCCCC[C@H]1CCN1CCN(CC1)c1cccc2sccc12)c1cccc2ncccc12
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| InChI |
InChI=1S/C29H34N4O2S2/c34-37(35,29-12-4-9-26-24(29)8-6-15-30-26)33-16-3-1-2-7-23(33)13-17-31-18-20-32(21-19-31)27-10-5-11-28-25(27)14-22-36-28/h4-6,8-12,14-15,22-23H,1-3,7,13,16-21H2/t23-/m0/s1
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| InChIKey |
ACSUMENHCIMTQG-QHCPKHFHSA-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