General Information of the Compound
| Compound ID |
CP0408251
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| Compound Name |
4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]azepan-1-yl]sulfonylisoquinoline
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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)c1cncc2ccccc12
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| InChI |
InChI=1S/C29H34N4O2S2/c34-37(35,29-22-30-21-23-7-3-4-9-25(23)29)33-14-5-1-2-8-24(33)12-15-31-16-18-32(19-17-31)27-10-6-11-28-26(27)13-20-36-28/h3-4,6-7,9-11,13,20-22,24H,1-2,5,8,12,14-19H2/t24-/m0/s1
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| InChIKey |
UMUJLLXUJDETSQ-DEOSSOPVSA-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