General Information of the Compound
| Compound ID |
CP0542408
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| Compound Name |
1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
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| Structure |
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| Formula |
C21H33N3O4S
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| Molecular Weight |
423.579
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| Canonical SMILES |
C[C@@H]1CCCN1CCCOc1ccc(cc1)C(=O)CN1CCN(CC1)S(C)(=O)=O
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| InChI |
InChI=1S/C21H33N3O4S/c1-18-5-3-10-23(18)11-4-16-28-20-8-6-19(7-9-20)21(25)17-22-12-14-24(15-13-22)29(2,26)27/h6-9,18H,3-5,10-17H2,1-2H3/t18-/m1/s1
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| InChIKey |
UGZQRISUXQPPHS-GOSISDBHSA-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: PT01194, Histamine H3 receptor
Protein ID: PT01173, Histamine H3 receptor