General Information of the Compound
| Compound ID |
CP0915877
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| Compound Name |
4-(3,5-difluorobenzoyl)-1-(4-(1-isopropylpiperidin-4-yloxy)phenyl)piperazin-2-one formic acid
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| Structure |
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| Formula |
C26H31F2N3O5
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| Molecular Weight |
503.546
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| Canonical SMILES |
CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4cc(F)cc(F)c4)CC3=O)cc2)CC1.O=CO
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| InChI |
InChI=1S/C25H29F2N3O3.CH2O2/c1-17(2)28-9-7-23(8-10-28)33-22-5-3-21(4-6-22)30-12-11-29(16-24(30)31)25(32)18-13-19(26)15-20(27)14-18;2-1-3/h3-6,13-15,17,23H,7-12,16H2,1-2H3;1H,(H,2,3)
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| InChIKey |
BKLPUYQJSHHECO-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