General Information of the Compound
| Compound ID |
CP0456376
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| Compound Name |
4-[[(1R,2R,3aR,7aS)-2-[(3R)-3-aminopiperidin-1-yl]-5,5-difluoro-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl]oxy]benzonitrile
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| Structure |
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| Formula |
C22H29F2N3O
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| Molecular Weight |
389.49
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| Canonical SMILES |
C[C@]12CCC(F)(F)C[C@H]1C[C@H]([C@@H]2Oc1ccc(cc1)C#N)N1CCC[C@@H](N)C1
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| InChI |
InChI=1S/C22H29F2N3O/c1-21-8-9-22(23,24)12-16(21)11-19(27-10-2-3-17(26)14-27)20(21)28-18-6-4-15(13-25)5-7-18/h4-7,16-17,19-20H,2-3,8-12,14,26H2,1H3/t16-,17-,19-,20+,21+/m1/s1
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| InChIKey |
IAUZMYDKXKABJI-LPOYBJAFSA-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