General Information of the Compound
| Compound ID |
CP0390938
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| Compound Name |
3-[4-[2-[(2S)-1-isoquinolin-4-ylsulfonylazetidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole
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| Structure |
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| Formula |
C25H27N5O2S2
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| Molecular Weight |
493.658
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| Canonical SMILES |
O=S(=O)(N1CC[C@@H]1CCN1CCN(CC1)c1nsc2ccccc12)c1cncc2ccccc12
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| InChI |
InChI=1S/C25H27N5O2S2/c31-34(32,24-18-26-17-19-5-1-2-6-21(19)24)30-12-10-20(30)9-11-28-13-15-29(16-14-28)25-22-7-3-4-8-23(22)33-27-25/h1-8,17-18,20H,9-16H2/t20-/m0/s1
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| InChIKey |
UBJZOEGGDIOBGH-FQEVSTJZSA-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