General Information of the Compound
| Compound ID |
CP0428734
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| Compound Name |
1-{5-[4-(2-Propoxy-phenyl)-piperazin-1-ylmethyl]-thiophen-3-ylmethyl}-azepan-2-one
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| Structure |
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| Formula |
C25H35N3O2S
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| Molecular Weight |
441.641
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| Canonical SMILES |
CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCCC3=O)cs2)CC1
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| InChI |
InChI=1S/C25H35N3O2S/c1-20(2)30-24-9-6-5-8-23(24)27-14-12-26(13-15-27)18-22-16-21(19-31-22)17-28-11-7-3-4-10-25(28)29/h5-6,8-9,16,19-20H,3-4,7,10-15,17-18H2,1-2H3
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| InChIKey |
GNTLDZVFSGMZMM-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