General Information of the Compound
| Compound ID |
CP0920179
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| Compound Name |
4-(3-(methylsulfonyl)benzoyl)-1-(4-(3-(piperidin-1-yl)propoxy)phenyl)piperazin-2-one formic acid
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| Structure |
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| Formula |
C27H35N3O7S
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| Molecular Weight |
545.658
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| Canonical SMILES |
CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)c1.O=CO
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| InChI |
InChI=1S/C26H33N3O5S.CH2O2/c1-35(32,33)24-8-5-7-21(19-24)26(31)28-16-17-29(25(30)20-28)22-9-11-23(12-10-22)34-18-6-15-27-13-3-2-4-14-27;2-1-3/h5,7-12,19H,2-4,6,13-18,20H2,1H3;1H,(H,2,3)
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| InChIKey |
DIQMIXLXBUWZKA-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: PT01206, Histamine H1 receptor
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2