General Information of the Compound
| Compound ID |
CP0396077
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| Compound Name |
3-[4-[2-[(2R)-1-isoquinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole
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| Structure |
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| Formula |
C26H29N5O2S2
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| Molecular Weight |
507.685
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| Canonical SMILES |
O=S(=O)(N1CCC[C@@H]1CCN1CCN(CC1)c1nsc2ccccc12)c1cccc2cnccc12
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| InChI |
InChI=1S/C26H29N5O2S2/c32-35(33,25-9-3-5-20-19-27-12-10-22(20)25)31-13-4-6-21(31)11-14-29-15-17-30(18-16-29)26-23-7-1-2-8-24(23)34-28-26/h1-3,5,7-10,12,19,21H,4,6,11,13-18H2/t21-/m1/s1
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| InChIKey |
TVTKXMSEQXXPJA-OAQYLSRUSA-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