General Information of the Compound
| Compound ID |
CP0475136
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| Compound Name |
4-[[(1R,2R,3aR,6aR)-2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy]benzonitrile
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| Structure |
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| Formula |
C20H25N3O2
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| Molecular Weight |
339.439
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| Canonical SMILES |
N[C@@H]1CCCN(C1)[C@@H]1C[C@@H]2[C@@H](CCC2=O)[C@H]1Oc1ccc(cc1)C#N
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| InChI |
InChI=1S/C20H25N3O2/c21-11-13-3-5-15(6-4-13)25-20-16-7-8-19(24)17(16)10-18(20)23-9-1-2-14(22)12-23/h3-6,14,16-18,20H,1-2,7-10,12,22H2/t14-,16-,17-,18-,20-/m1/s1
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| InChIKey |
QSAZIXCMYAOKGL-JQLJIJSLSA-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: PT00897, Potassium voltage-gated channel subfamily H member 2
Protein ID: PT04958, Short transient receptor potential channel 6
Protein ID: PT01105, Sodium channel protein type 5 subunit alpha