General Information of the Compound
| Compound ID |
CP0390937
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| Compound Name |
3-[4-[2-[(2S)-1-quinolin-4-ylsulfonylazepan-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole
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| Structure |
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| Formula |
C28H33N5O2S2
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| Molecular Weight |
535.739
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| Canonical SMILES |
O=S(=O)(N1CCCCC[C@H]1CCN1CCN(CC1)c1nsc2ccccc12)c1ccnc2ccccc12
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| InChI |
InChI=1S/C28H33N5O2S2/c34-37(35,27-13-15-29-25-11-5-3-9-23(25)27)33-16-7-1-2-8-22(33)14-17-31-18-20-32(21-19-31)28-24-10-4-6-12-26(24)36-30-28/h3-6,9-13,15,22H,1-2,7-8,14,16-21H2/t22-/m0/s1
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| InChIKey |
AOWBRNQOUCDADD-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