General Information of the Compound
| Compound ID |
CP0418914
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| Compound Name |
1-{5-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-thiophen-2-ylmethyl}-pyrrolidin-2-one
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| Structure |
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| Formula |
C21H27N3O2S
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| Molecular Weight |
385.533
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| Canonical SMILES |
COc1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)s2)CC1
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| InChI |
InChI=1S/C21H27N3O2S/c1-26-20-6-3-2-5-19(20)23-13-11-22(12-14-23)15-17-8-9-18(27-17)16-24-10-4-7-21(24)25/h2-3,5-6,8-9H,4,7,10-16H2,1H3
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| InChIKey |
XNTSPXZSNQJDTP-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