General Information of the Compound
| Compound ID |
CP0939819
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| Compound Name |
Adamantan-1-ylmethyl-[1-(4-chloro-2-fluoro-benzyl)-piperidin-4-yl]-amine maleate salt
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| Structure |
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| Formula |
C27H36ClFN2O4
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| Molecular Weight |
507.046
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| Canonical SMILES |
Fc1cc(Cl)ccc1CN1CCC(NCC23CC4CC(CC(C4)C2)C3)CC1.O=C(O)/C=C\C(=O)O
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| InChI |
InChI=1S/C23H32ClFN2.C4H4O4/c24-20-2-1-19(22(25)10-20)14-27-5-3-21(4-6-27)26-15-23-11-16-7-17(12-23)9-18(8-16)13-23;5-3(6)1-2-4(7)8/h1-2,10,16-18,21,26H,3-9,11-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
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| InChIKey |
JIGBASXSDRFYAN-BTJKTKAUSA-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