General Information of the Compound
| Compound ID |
CP0897133
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| Compound Name |
1-{4-[3-(3,4-Dimethoxy-phenyl)-isoxazol-5-yl]-butyl}-4-(2-fluoro-phenyl)-piperazine hydrochloride
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| Structure |
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| Formula |
C25H31ClFN3O3
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| Molecular Weight |
475.992
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| Canonical SMILES |
COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4F)CC3)on2)cc1OC.Cl
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| InChI |
InChI=1S/C25H30FN3O3.ClH/c1-30-24-11-10-19(17-25(24)31-2)22-18-20(32-27-22)7-5-6-12-28-13-15-29(16-14-28)23-9-4-3-8-21(23)26;/h3-4,8-11,17-18H,5-7,12-16H2,1-2H3;1H
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| InChIKey |
DVLJHMYUPNFSMQ-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT01161, D(4) dopamine receptor