General Information of the Compound
| Compound ID |
CP0900120
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| Compound Name |
1-(4-(3-(azepan-1-yl)propoxy)phenyl)-4-(3,5-difluorobenzoyl)piperazin-2-one formic acid
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| Structure |
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| Formula |
C27H33F2N3O5
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| Molecular Weight |
517.573
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| Canonical SMILES |
O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCCCC3)cc2)C(=O)C1.O=CO
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| InChI |
InChI=1S/C26H31F2N3O3.CH2O2/c27-21-16-20(17-22(28)18-21)26(33)30-13-14-31(25(32)19-30)23-6-8-24(9-7-23)34-15-5-12-29-10-3-1-2-4-11-29;2-1-3/h6-9,16-18H,1-5,10-15,19H2;1H,(H,2,3)
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| InChIKey |
MMRPNJJCBOGWTP-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