General Information of the Compound
| Compound ID |
CP0396073
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| Compound Name |
4-[(2S)-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline
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| Structure |
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| Formula |
C27H32N4O4S
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| Molecular Weight |
508.644
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| Canonical SMILES |
O=S(=O)(N1CCC[C@H]1CCN1CCN(CC1)c1cccc2OCCOc12)c1cncc2ccccc12
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| InChI |
InChI=1S/C27H32N4O4S/c32-36(33,26-20-28-19-21-5-1-2-7-23(21)26)31-11-4-6-22(31)10-12-29-13-15-30(16-14-29)24-8-3-9-25-27(24)35-18-17-34-25/h1-3,5,7-9,19-20,22H,4,6,10-18H2/t22-/m0/s1
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| InChIKey |
ZMKYGECKCHAFQG-QFIPXVFZSA-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