General Information of the Compound
| Compound ID |
CP0906031
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| Compound Name |
4-(4-(azetidine-1-carbonyl)benzoyl)-1-(4-(3-(piperidin-1-yl)propoxy)phenyl)piperazin-2-one formic acid
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| Structure |
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| Formula |
C30H38N4O6
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| Molecular Weight |
550.656
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| Canonical SMILES |
O=C(c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1)N1CCC1.O=CO
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| InChI |
InChI=1S/C29H36N4O4.CH2O2/c34-27-22-32(29(36)24-8-6-23(7-9-24)28(35)31-17-4-18-31)19-20-33(27)25-10-12-26(13-11-25)37-21-5-16-30-14-2-1-3-15-30;2-1-3/h6-13H,1-5,14-22H2;1H,(H,2,3)
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| InChIKey |
JWVDVKRDYUKSCG-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