General Information of the Compound
| Compound ID |
CP0428217
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| Compound Name |
1-{8-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-4,5-dimethyl-3,4-dihydro-2H-quinolin-1-yl}-ethanone
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| Structure |
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| Formula |
C26H32N4OS
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| Molecular Weight |
448.636
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| Canonical SMILES |
CC1CCN(C(C)=O)c2c(CCN3CCN(CC3)c3nsc4ccccc34)ccc(C)c12
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| InChI |
InChI=1S/C26H32N4OS/c1-18-8-9-21(25-24(18)19(2)10-13-30(25)20(3)31)11-12-28-14-16-29(17-15-28)26-22-6-4-5-7-23(22)32-27-26/h4-9,19H,10-17H2,1-3H3
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| InChIKey |
WGKKVLJBBALZSS-UHFFFAOYSA-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: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT01005, D(2) dopamine receptor