General Information of the Compound
| Compound ID |
CP0442727
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| Compound Name |
1-{8-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl}-2-(3-methoxy-phenyl)-ethanone
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| Structure |
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| Formula |
C32H36N4O2S
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| Molecular Weight |
540.733
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| Canonical SMILES |
COc1cccc(CC(=O)N2CCC(C)c3cccc(CCN4CCN(CC4)c4nsc5ccccc45)c23)c1
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| InChI |
InChI=1S/C32H36N4O2S/c1-23-13-16-36(30(37)22-24-7-5-9-26(21-24)38-2)31-25(8-6-11-27(23)31)14-15-34-17-19-35(20-18-34)32-28-10-3-4-12-29(28)39-33-32/h3-12,21,23H,13-20,22H2,1-2H3
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| InChIKey |
LHFSUAZTBWHHAU-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