General Information of the Compound
| Compound ID |
CP0460888
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| Compound Name |
1-{5-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-thiophen-2-ylmethyl}-azepan-2-one
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| Structure |
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| Formula |
C23H31N3O2S
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| Molecular Weight |
413.587
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| Canonical SMILES |
COc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)s2)CC1
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| InChI |
InChI=1S/C23H31N3O2S/c1-28-22-8-5-4-7-21(22)25-15-13-24(14-16-25)17-19-10-11-20(29-19)18-26-12-6-2-3-9-23(26)27/h4-5,7-8,10-11H,2-3,6,9,12-18H2,1H3
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| InChIKey |
LYKQJJQHRZAFLA-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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor