General Information of the Compound
| Compound ID |
CP0519974
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| Compound Name |
4-[[(1R,2R,3aR,5S,7aS)-2-[(3R)-3-aminopiperidin-1-yl]-5-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]oxy]benzonitrile
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| Structure |
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| Formula |
C23H33N3O2
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| Molecular Weight |
383.536
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| Canonical SMILES |
CO[C@H]1CC[C@@]2(C)[C@H](C[C@H]([C@@H]2Oc2ccc(cc2)C#N)N2CCC[C@@H](N)C2)C1
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| InChI |
InChI=1S/C23H33N3O2/c1-23-10-9-20(27-2)12-17(23)13-21(26-11-3-4-18(25)15-26)22(23)28-19-7-5-16(14-24)6-8-19/h5-8,17-18,20-22H,3-4,9-13,15,25H2,1-2H3/t17-,18+,20-,21+,22-,23-/m0/s1
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| InChIKey |
WFURHGQSYMLPGD-KQSJJWDHSA-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